Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/147396/Gau-2862513.inp" -scrdir="/scratch/webmo-1704971/147396/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2862514. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 13-Sep-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ---------------------------- C6H4 cis-hexene-3-di-1,5-yne ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 0. -1.3483 0. C 0. -2.16848 -1.1526 C 0. -2.90108 -2.10663 H 0. -3.5356 -2.95938 H 0. -1.86015 0.95687 C 0. 0.82019 -1.1526 C 0. 1.55278 -2.10663 H 0. 2.1873 -2.95938 H 0. 0.51185 0.95687 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 -1.348296 0.000000 3 6 0 0.000000 -2.168485 -1.152601 4 6 0 0.000000 -2.901079 -2.106627 5 1 0 0.000000 -3.535595 -2.959379 6 1 0 0.000000 -1.860149 0.956869 7 6 0 0.000000 0.820189 -1.152601 8 6 0 0.000000 1.552783 -2.106627 9 1 0 0.000000 2.187299 -2.959379 10 1 0 0.000000 0.511853 0.956869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348296 0.000000 3 C 2.455772 1.414637 0.000000 4 C 3.585267 2.617062 1.202855 0.000000 5 H 4.610678 3.679973 2.265709 1.062919 0.000000 6 H 2.091830 1.085169 2.131885 3.235513 4.259591 7 C 1.414637 2.455772 2.988674 3.841614 4.715644 8 C 2.617062 3.585267 3.841614 4.453862 5.159339 9 H 3.679973 4.610678 4.715644 5.159339 5.722894 10 H 1.085169 2.091830 3.410876 4.586187 5.631948 6 7 8 9 10 6 H 0.000000 7 C 3.410876 0.000000 8 C 4.586187 1.202855 0.000000 9 H 5.631948 2.265709 1.062919 0.000000 10 H 2.372002 2.131885 3.235513 4.259591 0.000000 Stoichiometry C6H4 Framework group C2V[SGV(C6H4)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.674148 1.077894 2 6 0 -0.000000 -0.674148 1.077894 3 6 0 0.000000 -1.494337 -0.074707 4 6 0 0.000000 -2.226931 -1.028733 5 1 0 0.000000 -2.861447 -1.881485 6 1 0 0.000000 -1.186001 2.034763 7 6 0 0.000000 1.494337 -0.074707 8 6 0 0.000000 2.226931 -1.028733 9 1 0 0.000000 2.861447 -1.881485 10 1 0 0.000000 1.186001 2.034763 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3352887 2.4912591 1.8596668 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 73 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 73 symmetry adapted cartesian basis functions of B2 symmetry. There are 67 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 67 symmetry adapted basis functions of B2 symmetry. 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 166.2917214284 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 186 RedAO= T EigKep= 2.53D-06 NBF= 67 26 26 67 NBsUse= 185 1.00D-06 EigRej= 4.14D-07 NBFU= 67 26 26 66 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) Virtual (A2) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. 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) = -230.956502297 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0044 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (B1) (A1) (B1) (A1) (A2) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.21471 -10.21393 -10.18607 -10.18606 -10.17911 Alpha occ. eigenvalues -- -10.17911 -0.83967 -0.77458 -0.74125 -0.65722 Alpha occ. eigenvalues -- -0.56869 -0.53255 -0.51499 -0.48505 -0.42477 Alpha occ. eigenvalues -- -0.37191 -0.31477 -0.29389 -0.29111 -0.24609 Alpha virt. eigenvalues -- -0.07114 -0.00815 0.01528 0.02102 0.03010 Alpha virt. eigenvalues -- 0.03328 0.03576 0.04177 0.05603 0.06571 Alpha virt. eigenvalues -- 0.07158 0.07556 0.08779 0.09629 0.10294 Alpha virt. eigenvalues -- 0.12526 0.12663 0.13101 0.15477 0.15967 Alpha virt. eigenvalues -- 0.16339 0.16381 0.17387 0.18849 0.19056 Alpha virt. eigenvalues -- 0.19722 0.20109 0.20479 0.21544 0.23400 Alpha virt. eigenvalues -- 0.24292 0.26690 0.28655 0.33944 0.37957 Alpha virt. eigenvalues -- 0.39902 0.42353 0.45598 0.46584 0.49275 Alpha virt. eigenvalues -- 0.50841 0.51484 0.52614 0.53713 0.54296 Alpha virt. eigenvalues -- 0.57053 0.57221 0.57636 0.61370 0.61385 Alpha virt. eigenvalues -- 0.61601 0.62049 0.64705 0.67345 0.67661 Alpha virt. eigenvalues -- 0.68013 0.69372 0.70932 0.71480 0.71977 Alpha virt. eigenvalues -- 0.72398 0.75470 0.79546 0.79812 0.81273 Alpha virt. eigenvalues -- 0.82564 0.84233 0.87690 0.90617 0.92850 Alpha virt. eigenvalues -- 0.93279 0.95238 0.96920 0.99655 1.06332 Alpha virt. eigenvalues -- 1.06384 1.07094 1.12685 1.13550 1.16058 Alpha virt. eigenvalues -- 1.20438 1.27562 1.31131 1.37340 1.38113 Alpha virt. eigenvalues -- 1.39866 1.41863 1.53239 1.55580 1.56118 Alpha virt. eigenvalues -- 1.57599 1.58417 1.72846 1.82265 1.99215 Alpha virt. eigenvalues -- 2.02414 2.03333 2.09532 2.11661 2.12978 Alpha virt. eigenvalues -- 2.16661 2.19106 2.36571 2.50706 2.59130 Alpha virt. eigenvalues -- 2.64406 2.65565 2.69428 2.70540 2.78197 Alpha virt. eigenvalues -- 2.82609 2.83915 2.92265 2.95063 2.95151 Alpha virt. eigenvalues -- 2.95775 2.97931 2.98611 2.99859 3.00520 Alpha virt. eigenvalues -- 3.08642 3.10480 3.12656 3.19313 3.20575 Alpha virt. eigenvalues -- 3.20841 3.21324 3.24443 3.25698 3.28315 Alpha virt. eigenvalues -- 3.32815 3.33138 3.37222 3.38468 3.39740 Alpha virt. eigenvalues -- 3.41417 3.42755 3.43981 3.46970 3.55755 Alpha virt. eigenvalues -- 3.57005 3.57025 3.60546 3.63870 3.66681 Alpha virt. eigenvalues -- 3.69136 3.72578 3.83100 3.83552 3.86154 Alpha virt. eigenvalues -- 3.89713 3.95400 3.95430 4.00136 4.18644 Alpha virt. eigenvalues -- 4.27511 4.80926 4.83193 4.97503 23.46199 Alpha virt. eigenvalues -- 23.60225 23.91594 24.19941 24.75003 24.76167 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (B2)--O (A1)--O (B2)--O Eigenvalues -- -10.21471 -10.21393 -10.18607 -10.18606 -10.17911 1 1 C 1S 0.39799 0.39809 0.00341 -0.00312 -0.00041 2 2S 0.32741 0.32727 0.00281 -0.00244 -0.00024 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00026 0.00084 -0.00045 0.00029 0.00007 5 2PZ -0.00018 -0.00012 0.00040 -0.00058 -0.00021 6 3S 0.01760 0.01755 -0.00134 -0.00058 -0.00181 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 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0.00000 0.00000 176 177 178 179 180 176 2S 0.15268 177 3S 0.02529 0.00781 178 4PX 0.00000 0.00000 0.00058 179 4PY 0.00000 0.00000 0.00000 0.00110 180 4PZ 0.00000 0.00000 0.00000 0.00000 0.00155 181 10 H 1S 0.00000 -0.00000 0.00000 0.00000 -0.00000 182 2S 0.00000 -0.00000 0.00000 0.00000 -0.00000 183 3S -0.00001 -0.00003 0.00000 0.00000 -0.00000 184 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4PY 0.00000 0.00000 0.00000 0.00000 -0.00000 186 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 10 H 1S 0.08253 182 2S 0.08537 0.17784 183 3S 0.01394 0.04344 0.03027 184 4PX 0.00000 0.00000 0.00000 0.00049 185 4PY 0.00000 0.00000 0.00000 0.00000 0.00055 186 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 186 4PZ 0.00145 Gross orbital populations: 1 1 1 C 1S 1.10328 2 2S 0.88493 3 2PX 0.17957 4 2PY 0.24584 5 2PZ 0.22769 6 3S 0.77292 7 3PX 0.42881 8 3PY 0.52769 9 3PZ 0.50105 10 4S 0.38584 11 4PX 0.34172 12 4PY 0.16137 13 4PZ 0.22625 14 5S 0.15572 15 5PX 0.02596 16 5PY 0.05917 17 5PZ 0.02275 18 6D 0 0.00401 19 6D+1 0.00067 20 6D-1 0.00589 21 6D+2 0.00312 22 6D-2 0.00209 23 7D 0 0.02507 24 7D+1 0.01124 25 7D-1 0.02948 26 7D+2 0.01287 27 7D-2 0.02554 28 2 C 1S 1.10328 29 2S 0.88493 30 2PX 0.17957 31 2PY 0.24584 32 2PZ 0.22769 33 3S 0.77292 34 3PX 0.42881 35 3PY 0.52769 36 3PZ 0.50105 37 4S 0.38584 38 4PX 0.34172 39 4PY 0.16137 40 4PZ 0.22625 41 5S 0.15572 42 5PX 0.02596 43 5PY 0.05917 44 5PZ 0.02275 45 6D 0 0.00401 46 6D+1 0.00067 47 6D-1 0.00589 48 6D+2 0.00312 49 6D-2 0.00209 50 7D 0 0.02507 51 7D+1 0.01124 52 7D-1 0.02948 53 7D+2 0.01287 54 7D-2 0.02554 55 3 C 1S 1.10333 56 2S 0.88477 57 2PX 0.19031 58 2PY 0.22222 59 2PZ 0.24606 60 3S 0.79350 61 3PX 0.45075 62 3PY 0.47817 63 3PZ 0.49431 64 4S 0.30240 65 4PX 0.28546 66 4PY 0.25369 67 4PZ 0.11201 68 5S -0.13782 69 5PX -0.00088 70 5PY -0.09117 71 5PZ -0.16863 72 6D 0 0.00414 73 6D+1 0.00249 74 6D-1 0.00479 75 6D+2 0.00156 76 6D-2 0.00160 77 7D 0 0.03419 78 7D+1 0.02916 79 7D-1 0.00449 80 7D+2 0.01171 81 7D-2 0.01840 82 4 C 1S 1.10338 83 2S 0.88452 84 2PX 0.18656 85 2PY 0.22401 86 2PZ 0.24723 87 3S 0.79066 88 3PX 0.42278 89 3PY 0.45677 90 3PZ 0.47415 91 4S 0.51424 92 4PX 0.34062 93 4PY 0.28107 94 4PZ 0.17778 95 5S 0.19398 96 5PX 0.03110 97 5PY 0.01444 98 5PZ -0.01465 99 6D 0 0.00329 100 6D+1 0.00184 101 6D-1 0.00429 102 6D+2 0.00131 103 6D-2 0.00109 104 7D 0 0.00236 105 7D+1 0.00661 106 7D-1 0.00441 107 7D+2 0.00093 108 7D-2 0.00369 109 5 H 1S 0.26829 110 2S 0.48481 111 3S 0.06839 112 4PX 0.00655 113 4PY 0.01083 114 4PZ 0.01446 115 6 H 1S 0.27766 116 2S 0.51343 117 3S 0.06847 118 4PX 0.00625 119 4PY 0.00618 120 4PZ 0.01466 121 7 C 1S 1.10333 122 2S 0.88477 123 2PX 0.19031 124 2PY 0.22222 125 2PZ 0.24606 126 3S 0.79350 127 3PX 0.45075 128 3PY 0.47817 129 3PZ 0.49431 130 4S 0.30240 131 4PX 0.28546 132 4PY 0.25369 133 4PZ 0.11201 134 5S -0.13782 135 5PX -0.00088 136 5PY -0.09117 137 5PZ -0.16863 138 6D 0 0.00414 139 6D+1 0.00249 140 6D-1 0.00479 141 6D+2 0.00156 142 6D-2 0.00160 143 7D 0 0.03419 144 7D+1 0.02916 145 7D-1 0.00449 146 7D+2 0.01171 147 7D-2 0.01840 148 8 C 1S 1.10338 149 2S 0.88452 150 2PX 0.18656 151 2PY 0.22401 152 2PZ 0.24723 153 3S 0.79066 154 3PX 0.42278 155 3PY 0.45677 156 3PZ 0.47415 157 4S 0.51424 158 4PX 0.34062 159 4PY 0.28107 160 4PZ 0.17778 161 5S 0.19398 162 5PX 0.03110 163 5PY 0.01444 164 5PZ -0.01465 165 6D 0 0.00329 166 6D+1 0.00184 167 6D-1 0.00429 168 6D+2 0.00131 169 6D-2 0.00109 170 7D 0 0.00236 171 7D+1 0.00661 172 7D-1 0.00441 173 7D+2 0.00093 174 7D-2 0.00369 175 9 H 1S 0.26829 176 2S 0.48481 177 3S 0.06839 178 4PX 0.00655 179 4PY 0.01083 180 4PZ 0.01446 181 10 H 1S 0.27766 182 2S 0.51343 183 3S 0.06847 184 4PX 0.00625 185 4PY 0.00618 186 4PZ 0.01466 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.740076 0.852653 -0.110334 -0.461436 -0.006748 -0.064894 2 C 0.852653 5.740076 0.572321 -0.526245 -0.012138 0.387285 3 C -0.110334 0.572321 4.938867 0.185038 -0.111393 -0.021201 4 C -0.461436 -0.526245 0.185038 6.447529 0.513796 0.003545 5 H -0.006748 -0.012138 -0.111393 0.513796 0.465425 -0.000055 6 H -0.064894 0.387285 -0.021201 0.003545 -0.000055 0.578627 7 C 0.572321 -0.110334 0.004067 0.056576 0.001891 0.015193 8 C -0.526245 -0.461436 0.056576 0.140615 0.002540 -0.003512 9 H -0.012138 -0.006748 0.001891 0.002540 -0.000001 0.000007 10 H 0.387285 -0.064894 0.015193 -0.003512 0.000007 -0.008331 7 8 9 10 1 C 0.572321 -0.526245 -0.012138 0.387285 2 C -0.110334 -0.461436 -0.006748 -0.064894 3 C 0.004067 0.056576 0.001891 0.015193 4 C 0.056576 0.140615 0.002540 -0.003512 5 H 0.001891 0.002540 -0.000001 0.000007 6 H 0.015193 -0.003512 0.000007 -0.008331 7 C 4.938867 0.185038 -0.111393 -0.021201 8 C 0.185038 6.447529 0.513796 0.003545 9 H -0.111393 0.513796 0.465425 -0.000055 10 H -0.021201 0.003545 -0.000055 0.578627 Mulliken charges: 1 1 C -0.370540 2 C -0.370540 3 C 0.468975 4 C -0.358447 5 H 0.146674 6 H 0.113338 7 C 0.468975 8 C -0.358447 9 H 0.146674 10 H 0.113338 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.257202 2 C -0.257202 3 C 0.468975 4 C -0.211773 7 C 0.468975 8 C -0.211773 Electronic spatial extent (au): = 618.7001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.1734 Tot= 0.1734 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2903 YY= -31.3355 ZZ= -27.5651 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8933 YY= 1.0615 ZZ= 4.8319 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -1.3435 XYY= -0.0000 XXY= -0.0000 XXZ= 0.6852 XZZ= -0.0000 YZZ= -0.0000 YYZ= -19.5110 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46.9821 YYYY= -578.2229 ZZZZ= -206.7856 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.0386 XXZZ= -52.8524 YYZZ= -82.4610 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.662917214284D+02 E-N=-8.682520498568D+02 KE= 2.299480987098D+02 Symmetry A1 KE= 1.128842252284D+02 Symmetry A2 KE= 2.261189047865D+00 Symmetry B1 KE= 4.432060437575D+00 Symmetry B2 KE= 1.103706239960D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.214714 15.949105 2 (B2)--O -10.213934 15.955026 3 (B2)--O -10.186072 15.943893 4 (A1)--O -10.186055 15.945609 5 (B2)--O -10.179111 15.949537 6 (A1)--O -10.179106 15.950069 7 (A1)--O -0.839666 1.618926 8 (B2)--O -0.774577 1.832841 9 (A1)--O -0.741248 1.840161 10 (B2)--O -0.657216 1.625884 11 (A1)--O -0.568686 1.377617 12 (B2)--O -0.532551 1.298891 13 (A1)--O -0.514988 1.254616 14 (A1)--O -0.485050 1.340454 15 (B2)--O -0.424768 1.374267 16 (B1)--O -0.371907 1.018163 17 (A2)--O -0.314771 1.130595 18 (A1)--O -0.293889 1.165556 19 (B2)--O -0.291111 1.204973 20 (B1)--O -0.246090 1.197867 21 (A2)--V -0.071145 1.228980 22 (A1)--V -0.008153 0.597807 23 (A1)--V 0.015278 0.274625 24 (B2)--V 0.021017 0.313072 25 (B2)--V 0.030103 1.022667 26 (A1)--V 0.033282 0.538287 27 (B1)--V 0.035759 0.601460 28 (B2)--V 0.041771 0.322357 29 (A1)--V 0.056031 0.333717 30 (A2)--V 0.065707 0.362158 31 (B1)--V 0.071579 0.629362 32 (A1)--V 0.075562 0.485227 33 (B2)--V 0.087790 0.379277 34 (B1)--V 0.096286 0.380648 35 (A1)--V 0.102936 0.320308 36 (A1)--V 0.125261 0.388301 37 (B2)--V 0.126626 0.493810 38 (A2)--V 0.131009 0.353969 39 (A2)--V 0.154768 1.219927 40 (B1)--V 0.159672 0.594625 41 (A1)--V 0.163387 1.051421 42 (B2)--V 0.163812 0.610613 43 (B2)--V 0.173866 0.606804 44 (A1)--V 0.188490 0.544000 45 (A1)--V 0.190557 0.633346 46 (A2)--V 0.197222 0.615373 47 (B2)--V 0.201088 0.422082 48 (A1)--V 0.204790 0.814142 49 (B2)--V 0.215442 1.001987 50 (A1)--V 0.234005 0.849566 51 (B2)--V 0.242917 0.374101 52 (B2)--V 0.266898 0.561915 53 (A1)--V 0.286551 0.955901 54 (B2)--V 0.339442 1.526830 55 (A1)--V 0.379569 1.054054 56 (B2)--V 0.399020 1.562269 57 (B2)--V 0.423528 1.456742 58 (A1)--V 0.455975 1.139225 59 (A1)--V 0.465843 1.272769 60 (B1)--V 0.492748 1.023814 61 (B1)--V 0.508406 1.270213 62 (A1)--V 0.514842 1.338283 63 (B2)--V 0.526140 1.675098 64 (B1)--V 0.537125 1.299168 65 (A2)--V 0.542962 1.415523 66 (A2)--V 0.570534 1.296246 67 (B2)--V 0.572207 1.462629 68 (A1)--V 0.576361 1.361824 69 (A2)--V 0.613696 1.139159 70 (A1)--V 0.613848 1.439931 71 (B1)--V 0.616008 1.415264 72 (B2)--V 0.620488 1.606489 73 (A1)--V 0.647045 1.444529 74 (B2)--V 0.673447 1.364634 75 (A1)--V 0.676610 1.324279 76 (B1)--V 0.680132 1.344159 77 (A2)--V 0.693723 1.632120 78 (B2)--V 0.709318 1.512051 79 (A1)--V 0.714796 1.524054 80 (B1)--V 0.719765 1.354573 81 (B2)--V 0.723977 1.550755 82 (A1)--V 0.754705 1.857364 83 (B2)--V 0.795462 2.020662 84 (A2)--V 0.798117 1.449236 85 (B2)--V 0.812727 1.976206 86 (A1)--V 0.825644 1.809148 87 (B2)--V 0.842326 1.716688 88 (A1)--V 0.876897 1.626575 89 (A2)--V 0.906175 1.349309 90 (B2)--V 0.928496 1.703642 91 (A1)--V 0.932788 2.341562 92 (B2)--V 0.952382 2.726932 93 (B1)--V 0.969203 1.479277 94 (A1)--V 0.996553 1.750330 95 (B1)--V 1.063316 1.705640 96 (A1)--V 1.063839 1.920603 97 (B2)--V 1.070938 1.807055 98 (A1)--V 1.126854 2.057518 99 (B2)--V 1.135501 1.691634 100 (A2)--V 1.160581 1.757185 101 (B2)--V 1.204380 2.287977 102 (A2)--V 1.275615 2.138510 103 (A1)--V 1.311308 2.697893 104 (A1)--V 1.373403 2.378459 105 (B2)--V 1.381126 2.712438 106 (B1)--V 1.398656 2.385350 107 (B2)--V 1.418630 2.556006 108 (B2)--V 1.532393 2.789657 109 (A2)--V 1.555800 2.348618 110 (A1)--V 1.561185 2.518974 111 (B2)--V 1.575991 3.118494 112 (A1)--V 1.584169 3.346424 113 (B1)--V 1.728457 2.431374 114 (B2)--V 1.822651 3.344501 115 (A2)--V 1.992145 2.824713 116 (A1)--V 2.024141 3.386784 117 (B1)--V 2.033329 2.998411 118 (A1)--V 2.095316 3.517413 119 (B2)--V 2.116610 3.490310 120 (A2)--V 2.129777 2.964297 121 (B2)--V 2.166609 3.520055 122 (A1)--V 2.191061 3.515281 123 (A1)--V 2.365707 4.253227 124 (B2)--V 2.507057 4.292925 125 (A1)--V 2.591297 4.075769 126 (A1)--V 2.644061 4.235595 127 (B2)--V 2.655647 4.362221 128 (B1)--V 2.694284 6.267349 129 (B2)--V 2.705403 4.043653 130 (A2)--V 2.781967 6.231106 131 (B2)--V 2.826087 4.936392 132 (B1)--V 2.839151 6.022504 133 (A1)--V 2.922645 5.172373 134 (B1)--V 2.950633 5.388121 135 (A1)--V 2.951513 5.522495 136 (A2)--V 2.957753 6.113560 137 (A1)--V 2.979307 5.820305 138 (B2)--V 2.986107 5.514656 139 (B2)--V 2.998587 5.007234 140 (A2)--V 3.005205 5.498895 141 (B1)--V 3.086419 4.811576 142 (A1)--V 3.104795 4.882370 143 (A1)--V 3.126561 5.001827 144 (A1)--V 3.193129 5.112243 145 (A2)--V 3.205746 4.834969 146 (B1)--V 3.208407 4.886076 147 (B2)--V 3.213244 5.326630 148 (A1)--V 3.244426 5.658742 149 (B1)--V 3.256983 5.823424 150 (B2)--V 3.283147 5.323549 151 (A2)--V 3.328146 5.864221 152 (B2)--V 3.331375 5.066936 153 (A1)--V 3.372224 6.456952 154 (B1)--V 3.384682 5.100540 155 (B2)--V 3.397403 5.727156 156 (B1)--V 3.414172 5.074888 157 (A2)--V 3.427546 5.134913 158 (A1)--V 3.439811 5.515464 159 (B2)--V 3.469696 5.470132 160 (A2)--V 3.557546 5.260303 161 (A1)--V 3.570048 7.029859 162 (B2)--V 3.570254 6.439191 163 (A1)--V 3.605460 6.070749 164 (A2)--V 3.638701 5.420175 165 (A1)--V 3.666812 5.662200 166 (B2)--V 3.691360 6.511335 167 (B2)--V 3.725778 6.350877 168 (B2)--V 3.831001 6.062382 169 (A1)--V 3.835516 5.989278 170 (B1)--V 3.861542 5.699786 171 (A2)--V 3.897132 5.763181 172 (B2)--V 3.953998 6.196262 173 (A1)--V 3.954301 5.993002 174 (B2)--V 4.001361 6.173832 175 (A1)--V 4.186443 7.004448 176 (B2)--V 4.275111 6.711673 177 (B2)--V 4.809258 7.342374 178 (A1)--V 4.831935 7.408403 179 (B2)--V 4.975026 7.714523 180 (A1)--V 23.461988 60.137479 181 (B2)--V 23.602251 60.172681 182 (A1)--V 23.915937 60.370439 183 (B2)--V 24.199412 60.474731 184 (A1)--V 24.750034 60.781462 185 (B2)--V 24.761669 60.791394 Total kinetic energy from orbitals= 2.299480987098D+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 /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C6H4 cis-hexene-3-di-1,5-yne Storage needed: 104652 in NPA, 139069 in NBO ( 104857020 available) GSVD: LWork= 7692 too small for GESVD, short by 45090 words or 45090 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99900 -10.06823 2 C 1 S Val( 2S) 0.95578 -0.18119 3 C 1 S Ryd( 4S) 0.00189 1.28285 4 C 1 S Ryd( 3S) 0.00017 0.72741 5 C 1 S Ryd( 5S) 0.00001 22.23242 6 C 1 px Val( 2p) 1.00585 -0.13168 7 C 1 px Ryd( 4p) 0.00214 0.51263 8 C 1 px Ryd( 3p) 0.00028 0.30273 9 C 1 px Ryd( 5p) 0.00001 2.73029 10 C 1 py Val( 2p) 1.10388 -0.07828 11 C 1 py Ryd( 4p) 0.00245 0.77251 12 C 1 py Ryd( 3p) 0.00016 0.54219 13 C 1 py Ryd( 5p) 0.00021 3.26797 14 C 1 pz Val( 2p) 1.14075 -0.07639 15 C 1 pz Ryd( 4p) 0.00474 0.94600 16 C 1 pz Ryd( 3p) 0.00033 0.47828 17 C 1 pz Ryd( 5p) 0.00012 3.10217 18 C 1 dxy Ryd( 3d) 0.00039 1.83099 19 C 1 dxy Ryd( 4d) 0.00002 2.45964 20 C 1 dxz Ryd( 3d) 0.00017 1.74317 21 C 1 dxz Ryd( 4d) 0.00004 2.40151 22 C 1 dyz Ryd( 3d) 0.00119 2.30459 23 C 1 dyz Ryd( 4d) 0.00045 3.00811 24 C 1 dx2y2 Ryd( 3d) 0.00111 2.33336 25 C 1 dx2y2 Ryd( 4d) 0.00011 2.86701 26 C 1 dz2 Ryd( 3d) 0.00098 2.19058 27 C 1 dz2 Ryd( 4d) 0.00029 2.88031 28 C 2 S Cor( 1S) 1.99900 -10.06823 29 C 2 S Val( 2S) 0.95578 -0.18119 30 C 2 S Ryd( 4S) 0.00189 1.28285 31 C 2 S Ryd( 3S) 0.00017 0.72741 32 C 2 S Ryd( 5S) 0.00001 22.23242 33 C 2 px Val( 2p) 1.00585 -0.13168 34 C 2 px Ryd( 4p) 0.00214 0.51263 35 C 2 px Ryd( 3p) 0.00028 0.30273 36 C 2 px Ryd( 5p) 0.00001 2.73029 37 C 2 py Val( 2p) 1.10388 -0.07828 38 C 2 py Ryd( 4p) 0.00245 0.77251 39 C 2 py Ryd( 3p) 0.00016 0.54219 40 C 2 py Ryd( 5p) 0.00021 3.26797 41 C 2 pz Val( 2p) 1.14075 -0.07639 42 C 2 pz Ryd( 4p) 0.00474 0.94600 43 C 2 pz Ryd( 3p) 0.00033 0.47828 44 C 2 pz Ryd( 5p) 0.00012 3.10217 45 C 2 dxy Ryd( 3d) 0.00039 1.83099 46 C 2 dxy Ryd( 4d) 0.00002 2.45964 47 C 2 dxz Ryd( 3d) 0.00017 1.74317 48 C 2 dxz Ryd( 4d) 0.00004 2.40151 49 C 2 dyz Ryd( 3d) 0.00119 2.30459 50 C 2 dyz Ryd( 4d) 0.00045 3.00811 51 C 2 dx2y2 Ryd( 3d) 0.00111 2.33336 52 C 2 dx2y2 Ryd( 4d) 0.00011 2.86701 53 C 2 dz2 Ryd( 3d) 0.00098 2.19058 54 C 2 dz2 Ryd( 4d) 0.00029 2.88031 55 C 3 S Cor( 1S) 1.99877 -10.03607 56 C 3 S Val( 2S) 0.88352 -0.07927 57 C 3 S Ryd( 3S) 0.00336 0.85979 58 C 3 S Ryd( 4S) 0.00012 1.80189 59 C 3 S Ryd( 5S) 0.00001 21.11732 60 C 3 px Val( 2p) 1.01874 -0.09094 61 C 3 px Ryd( 4p) 0.00028 0.64264 62 C 3 px Ryd( 3p) 0.00006 0.33782 63 C 3 px Ryd( 5p) 0.00003 2.67345 64 C 3 py Val( 2p) 1.05018 -0.05620 65 C 3 py Ryd( 4p) 0.00453 1.00392 66 C 3 py Ryd( 3p) 0.00009 0.59341 67 C 3 py Ryd( 5p) 0.00010 2.96782 68 C 3 pz Val( 2p) 1.08439 -0.02629 69 C 3 pz Ryd( 4p) 0.00181 1.15588 70 C 3 pz Ryd( 3p) 0.00015 0.85137 71 C 3 pz Ryd( 5p) 0.00012 2.94959 72 C 3 dxy Ryd( 4d) 0.00047 2.60603 73 C 3 dxy Ryd( 3d) 0.00003 1.95119 74 C 3 dxz Ryd( 4d) 0.00066 2.59491 75 C 3 dxz Ryd( 3d) 0.00001 2.26956 76 C 3 dyz Ryd( 4d) 0.00044 3.37536 77 C 3 dyz Ryd( 3d) 0.00015 2.87304 78 C 3 dx2y2 Ryd( 4d) 0.00026 2.77204 79 C 3 dx2y2 Ryd( 3d) 0.00005 2.17608 80 C 3 dz2 Ryd( 4d) 0.00074 2.96141 81 C 3 dz2 Ryd( 3d) 0.00006 2.80819 82 C 4 S Cor( 1S) 1.99854 -10.03182 83 C 4 S Val( 2S) 0.99920 -0.15139 84 C 4 S Ryd( 3S) 0.00193 1.23239 85 C 4 S Ryd( 4S) 0.00006 6.61200 86 C 4 S Ryd( 5S) 0.00001 16.08018 87 C 4 px Val( 2p) 0.96879 -0.09957 88 C 4 px Ryd( 4p) 0.00085 0.42784 89 C 4 px Ryd( 3p) 0.00010 0.40286 90 C 4 px Ryd( 5p) 0.00001 2.67602 91 C 4 py Val( 2p) 1.07722 -0.05509 92 C 4 py Ryd( 4p) 0.00038 0.61445 93 C 4 py Ryd( 3p) 0.00020 0.54153 94 C 4 py Ryd( 5p) 0.00010 2.85805 95 C 4 pz Val( 2p) 1.12977 -0.02172 96 C 4 pz Ryd( 4p) 0.00022 0.73837 97 C 4 pz Ryd( 3p) 0.00039 0.65175 98 C 4 pz Ryd( 5p) 0.00017 2.96790 99 C 4 dxy Ryd( 4d) 0.00024 2.77797 100 C 4 dxy Ryd( 3d) 0.00000 1.56395 101 C 4 dxz Ryd( 4d) 0.00042 2.79227 102 C 4 dxz Ryd( 3d) 0.00001 1.76345 103 C 4 dyz Ryd( 4d) 0.00056 3.53561 104 C 4 dyz Ryd( 3d) 0.00008 2.42364 105 C 4 dx2y2 Ryd( 4d) 0.00023 2.88342 106 C 4 dx2y2 Ryd( 3d) 0.00003 1.65294 107 C 4 dz2 Ryd( 4d) 0.00061 3.01699 108 C 4 dz2 Ryd( 3d) 0.00004 2.21630 109 H 5 S Val( 1S) 0.76982 0.04553 110 H 5 S Ryd( 3S) 0.00079 1.69560 111 H 5 S Ryd( 2S) 0.00015 0.85555 112 H 5 px Ryd( 2p) 0.00017 1.72720 113 H 5 py Ryd( 2p) 0.00031 2.14147 114 H 5 pz Ryd( 2p) 0.00040 2.46705 115 H 6 S Val( 1S) 0.77483 0.02754 116 H 6 S Ryd( 2S) 0.00093 0.95257 117 H 6 S Ryd( 3S) 0.00011 1.94302 118 H 6 px Ryd( 2p) 0.00021 1.82924 119 H 6 py Ryd( 2p) 0.00015 2.51531 120 H 6 pz Ryd( 2p) 0.00029 2.72793 121 C 7 S Cor( 1S) 1.99877 -10.03607 122 C 7 S Val( 2S) 0.88352 -0.07927 123 C 7 S Ryd( 3S) 0.00336 0.85979 124 C 7 S Ryd( 4S) 0.00012 1.80189 125 C 7 S Ryd( 5S) 0.00001 21.11732 126 C 7 px Val( 2p) 1.01874 -0.09094 127 C 7 px Ryd( 4p) 0.00028 0.64264 128 C 7 px Ryd( 3p) 0.00006 0.33782 129 C 7 px Ryd( 5p) 0.00003 2.67345 130 C 7 py Val( 2p) 1.05018 -0.05620 131 C 7 py Ryd( 4p) 0.00453 1.00392 132 C 7 py Ryd( 3p) 0.00009 0.59341 133 C 7 py Ryd( 5p) 0.00010 2.96782 134 C 7 pz Val( 2p) 1.08439 -0.02629 135 C 7 pz Ryd( 4p) 0.00181 1.15588 136 C 7 pz Ryd( 3p) 0.00015 0.85137 137 C 7 pz Ryd( 5p) 0.00012 2.94959 138 C 7 dxy Ryd( 4d) 0.00047 2.60603 139 C 7 dxy Ryd( 3d) 0.00003 1.95119 140 C 7 dxz Ryd( 4d) 0.00066 2.59491 141 C 7 dxz Ryd( 3d) 0.00001 2.26956 142 C 7 dyz Ryd( 4d) 0.00044 3.37536 143 C 7 dyz Ryd( 3d) 0.00015 2.87304 144 C 7 dx2y2 Ryd( 4d) 0.00026 2.77204 145 C 7 dx2y2 Ryd( 3d) 0.00005 2.17608 146 C 7 dz2 Ryd( 4d) 0.00074 2.96141 147 C 7 dz2 Ryd( 3d) 0.00006 2.80819 148 C 8 S Cor( 1S) 1.99854 -10.03182 149 C 8 S Val( 2S) 0.99920 -0.15139 150 C 8 S Ryd( 3S) 0.00193 1.23239 151 C 8 S Ryd( 4S) 0.00006 6.61200 152 C 8 S Ryd( 5S) 0.00001 16.08019 153 C 8 px Val( 2p) 0.96879 -0.09957 154 C 8 px Ryd( 4p) 0.00085 0.42784 155 C 8 px Ryd( 3p) 0.00010 0.40286 156 C 8 px Ryd( 5p) 0.00001 2.67602 157 C 8 py Val( 2p) 1.07722 -0.05509 158 C 8 py Ryd( 4p) 0.00038 0.61445 159 C 8 py Ryd( 3p) 0.00020 0.54153 160 C 8 py Ryd( 5p) 0.00010 2.85805 161 C 8 pz Val( 2p) 1.12977 -0.02172 162 C 8 pz Ryd( 4p) 0.00022 0.73837 163 C 8 pz Ryd( 3p) 0.00039 0.65175 164 C 8 pz Ryd( 5p) 0.00017 2.96790 165 C 8 dxy Ryd( 4d) 0.00024 2.77797 166 C 8 dxy Ryd( 3d) 0.00000 1.56395 167 C 8 dxz Ryd( 4d) 0.00042 2.79227 168 C 8 dxz Ryd( 3d) 0.00001 1.76345 169 C 8 dyz Ryd( 4d) 0.00056 3.53561 170 C 8 dyz Ryd( 3d) 0.00008 2.42364 171 C 8 dx2y2 Ryd( 4d) 0.00023 2.88342 172 C 8 dx2y2 Ryd( 3d) 0.00003 1.65294 173 C 8 dz2 Ryd( 4d) 0.00061 3.01699 174 C 8 dz2 Ryd( 3d) 0.00004 2.21630 175 H 9 S Val( 1S) 0.76982 0.04553 176 H 9 S Ryd( 3S) 0.00079 1.69560 177 H 9 S Ryd( 2S) 0.00015 0.85555 178 H 9 px Ryd( 2p) 0.00017 1.72720 179 H 9 py Ryd( 2p) 0.00031 2.14147 180 H 9 pz Ryd( 2p) 0.00040 2.46705 181 H 10 S Val( 1S) 0.77483 0.02754 182 H 10 S Ryd( 2S) 0.00093 0.95257 183 H 10 S Ryd( 3S) 0.00011 1.94302 184 H 10 px Ryd( 2p) 0.00021 1.82924 185 H 10 py Ryd( 2p) 0.00015 2.51531 186 H 10 pz Ryd( 2p) 0.00029 2.72793 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 7 1 low occupancy (<1.9990e) core orbital found on C 8 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom H 5 Population inversion found on atom C 7 Population inversion found on atom C 8 Population inversion found on atom H 9 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.22253 1.99900 4.20626 0.01727 6.22253 C 2 -0.22253 1.99900 4.20626 0.01727 6.22253 C 3 -0.04914 1.99877 4.03683 0.01354 6.04914 C 4 -0.18018 1.99854 4.17497 0.00666 6.18018 H 5 0.22836 0.00000 0.76982 0.00182 0.77164 H 6 0.22349 0.00000 0.77483 0.00169 0.77651 C 7 -0.04914 1.99877 4.03683 0.01354 6.04914 C 8 -0.18018 1.99854 4.17497 0.00666 6.18018 H 9 0.22836 0.00000 0.76982 0.00182 0.77164 H 10 0.22349 0.00000 0.77483 0.00169 0.77651 ======================================================================= * Total * 0.00000 11.99263 27.92542 0.08195 40.00000 Natural Population -------------------------------------------------------- Core 11.99263 ( 99.9386% of 12) Valence 27.92542 ( 99.7336% of 28) Natural Minimal Basis 39.91805 ( 99.7951% of 40) Natural Rydberg Basis 0.08195 ( 0.2049% of 40) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.96)2p( 3.25)4p( 0.01) C 2 [core]2S( 0.96)2p( 3.25)4p( 0.01) C 3 [core]2S( 0.88)2p( 3.15)4p( 0.01) C 4 [core]2S( 1.00)2p( 3.18) H 5 1S( 0.77) H 6 1S( 0.77) C 7 [core]2S( 0.88)2p( 3.15)4p( 0.01) C 8 [core]2S( 1.00)2p( 3.18) H 9 1S( 0.77) H 10 1S( 0.77) 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 38.60755 1.39245 6 13 0 1 1 1 0.74 2(2) 1.90 38.60755 1.39245 6 13 0 1 1 1 0.74 3(1) 1.80 39.46874 0.53126 6 14 0 0 0 1 0.15 4(2) 1.80 39.46874 0.53126 6 14 0 0 0 1 0.15 5(1) 1.70 39.46874 0.53126 6 14 0 0 0 1 0.15 6(2) 1.70 39.46874 0.53126 6 14 0 0 0 1 0.15 7(1) 1.60 39.46874 0.53126 6 14 0 0 0 1 0.15 8(2) 1.60 39.46874 0.53126 6 14 0 0 0 1 0.15 9(1) 1.50 39.46874 0.53126 6 14 0 0 0 1 0.15 10(2) 1.50 39.46874 0.53126 6 14 0 0 0 1 0.15 11(1) 1.80 39.46874 0.53126 6 14 0 0 0 1 0.15 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 7 1 low occupancy (<1.9990e) core orbital found on C 8 -------------------------------------------------------- Core 11.99266 ( 99.939% of 12) Valence Lewis 27.47608 ( 98.129% of 28) ================== ============================ Total Lewis 39.46874 ( 98.672% of 40) ----------------------------------------------------- Valence non-Lewis 0.47761 ( 1.194% of 40) Rydberg non-Lewis 0.05366 ( 0.134% of 40) ================== ============================ Total non-Lewis 0.53126 ( 1.328% of 40) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97554) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 38.78%)p 1.58( 61.12%)d 0.00( 0.10%) 0.0000 0.6225 -0.0155 -0.0055 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.7808 0.0242 0.0092 -0.0041 -0.0119 -0.0250 0.0056 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0042 -0.0006 -0.0291 0.0011 -0.0067 -0.0090 ( 50.00%) 0.7071* C 2 s( 38.78%)p 1.58( 61.12%)d 0.00( 0.10%) 0.0000 0.6225 -0.0155 -0.0055 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.7808 -0.0242 -0.0092 0.0041 -0.0119 -0.0250 0.0056 0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0042 0.0006 -0.0291 0.0011 -0.0067 -0.0090 2. (1.86799) BD ( 2) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9994 0.0224 0.0161 0.0009 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0172 -0.0030 -0.0056 -0.0006 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9994 0.0224 0.0161 0.0009 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0172 0.0030 -0.0056 -0.0006 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 3. (1.98070) BD ( 1) C 1 - C 7 ( 50.00%) 0.7071* C 1 s( 33.56%)p 1.98( 66.32%)d 0.00( 0.12%) -0.0000 0.5792 -0.0129 0.0045 0.0006 0.0000 0.0000 0.0000 0.0000 0.4716 -0.0266 -0.0026 -0.0026 -0.6633 -0.0020 0.0118 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0217 -0.0044 -0.0137 0.0060 0.0208 -0.0020 ( 50.00%) 0.7071* C 7 s( 47.68%)p 1.10( 52.29%)d 0.00( 0.03%) -0.0001 0.6902 0.0209 -0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 -0.4234 -0.0141 0.0071 -0.0001 0.5859 -0.0022 -0.0080 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0129 0.0056 -0.0035 0.0038 0.0077 -0.0035 4. (1.96287) BD ( 1) C 1 - H 10 ( 61.12%) 0.7818* C 1 s( 27.62%)p 2.62( 72.31%)d 0.00( 0.06%) -0.0006 0.5251 0.0224 0.0014 -0.0005 0.0000 0.0000 0.0000 0.0000 0.4065 0.0034 0.0019 -0.0026 0.7468 0.0128 -0.0010 0.0008 -0.0000 -0.0000 -0.0000 -0.0000 0.0192 0.0026 -0.0006 -0.0015 0.0157 0.0022 ( 38.88%) 0.6235* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0023 0.0006 0.0000 -0.0098 -0.0170 5. (1.98070) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 33.56%)p 1.98( 66.32%)d 0.00( 0.12%) -0.0000 0.5792 -0.0129 0.0045 0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.4716 0.0266 0.0026 0.0026 -0.6633 -0.0020 0.0118 -0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0217 0.0044 -0.0137 0.0060 0.0208 -0.0020 ( 50.00%) 0.7071* C 3 s( 47.68%)p 1.10( 52.29%)d 0.00( 0.03%) -0.0001 0.6902 0.0209 -0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.4234 0.0141 -0.0071 0.0001 0.5859 -0.0022 -0.0080 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 0.0129 -0.0056 -0.0035 0.0038 0.0077 -0.0035 6. (1.96287) BD ( 1) C 2 - H 6 ( 61.12%) 0.7818* C 2 s( 27.62%)p 2.62( 72.31%)d 0.00( 0.06%) -0.0006 0.5251 0.0224 0.0014 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.4065 -0.0034 -0.0019 0.0026 0.7468 0.0128 -0.0010 0.0008 -0.0000 -0.0000 0.0000 0.0000 -0.0192 -0.0026 -0.0006 -0.0015 0.0157 0.0022 ( 38.88%) 0.6235* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0023 0.0006 -0.0000 0.0098 -0.0170 7. (1.98614) BD ( 1) C 3 - C 4 ( 50.80%) 0.7128* C 3 s( 52.21%)p 0.91( 47.74%)d 0.00( 0.05%) -0.0001 0.7222 -0.0239 0.0008 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.4390 0.0105 0.0028 -0.0034 -0.5333 0.0129 0.0043 -0.0046 -0.0000 -0.0000 -0.0000 -0.0000 0.0149 -0.0110 -0.0068 0.0026 0.0072 -0.0055 ( 49.20%) 0.7014* C 4 s( 51.85%)p 0.93( 48.09%)d 0.00( 0.06%) -0.0001 0.7198 -0.0199 0.0012 0.0004 0.0000 0.0000 0.0000 0.0000 0.4013 -0.0045 -0.0098 0.0040 0.5653 -0.0043 -0.0132 0.0050 0.0000 0.0000 0.0000 0.0000 0.0183 -0.0080 -0.0066 0.0034 0.0103 -0.0037 8. (1.98028) BD ( 2) C 3 - C 4 ( 50.04%) 0.7074* C 3 s( 0.10%)p99.99( 99.83%)d 0.70( 0.07%) 0.0001 0.0311 0.0049 -0.0000 0.0005 -0.0000 -0.0000 -0.0000 -0.0000 0.7916 0.0165 0.0040 0.0004 -0.6093 0.0063 -0.0027 0.0031 0.0000 0.0000 0.0000 0.0000 -0.0054 0.0002 0.0126 0.0019 0.0222 0.0025 ( 49.96%) 0.7068* C 4 s( 0.02%)p99.99( 99.92%)d 4.62( 0.07%) -0.0000 0.0115 0.0041 0.0013 0.0005 -0.0000 -0.0000 -0.0000 -0.0000 0.8081 0.0020 0.0055 0.0006 -0.5882 0.0027 -0.0086 -0.0013 -0.0000 -0.0000 -0.0000 -0.0000 0.0080 0.0008 -0.0129 -0.0011 -0.0214 -0.0031 9. (1.91864) BD ( 3) C 3 - C 4 ( 51.34%) 0.7165* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9997 0.0015 0.0080 0.0002 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0158 -0.0034 -0.0179 -0.0004 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 ( 48.66%) 0.6976* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9996 0.0021 0.0106 0.0024 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0159 0.0017 0.0211 0.0035 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 10. (1.98765) BD ( 1) C 4 - H 5 ( 61.41%) 0.7836* C 4 s( 48.10%)p 1.08( 51.88%)d 0.00( 0.02%) 0.0007 -0.6934 -0.0131 0.0008 0.0004 -0.0000 -0.0000 -0.0000 -0.0000 0.4303 -0.0022 -0.0048 -0.0047 0.5775 -0.0038 -0.0060 -0.0062 -0.0000 -0.0000 -0.0000 -0.0000 -0.0126 0.0011 0.0045 -0.0008 -0.0072 0.0006 ( 38.59%) 0.6212* H 5 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0032 -0.0004 0.0000 -0.0144 -0.0191 11. (1.98614) BD ( 1) C 7 - C 8 ( 50.80%) 0.7128* C 7 s( 52.21%)p 0.91( 47.74%)d 0.00( 0.05%) -0.0001 0.7222 -0.0239 0.0008 -0.0006 0.0000 0.0000 0.0000 0.0000 0.4390 -0.0105 -0.0028 0.0034 -0.5333 0.0129 0.0043 -0.0046 0.0000 0.0000 0.0000 0.0000 -0.0149 0.0110 -0.0068 0.0026 0.0072 -0.0055 ( 49.20%) 0.7014* C 8 s( 51.85%)p 0.93( 48.09%)d 0.00( 0.06%) -0.0001 0.7198 -0.0199 0.0012 0.0004 0.0000 0.0000 0.0000 0.0000 -0.4013 0.0045 0.0098 -0.0040 0.5653 -0.0043 -0.0132 0.0050 0.0000 0.0000 0.0000 0.0000 -0.0183 0.0080 -0.0066 0.0034 0.0103 -0.0037 12. (1.98028) BD ( 2) C 7 - C 8 ( 50.04%) 0.7074* C 7 s( 0.10%)p99.99( 99.83%)d 0.70( 0.07%) -0.0001 -0.0311 -0.0049 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.7916 0.0165 0.0040 0.0004 0.6093 -0.0063 0.0027 -0.0031 0.0000 0.0000 0.0000 0.0000 -0.0054 0.0002 -0.0126 -0.0019 -0.0222 -0.0025 ( 49.96%) 0.7068* C 8 s( 0.02%)p99.99( 99.92%)d 4.62( 0.07%) 0.0000 -0.0115 -0.0041 -0.0013 -0.0005 0.0000 0.0000 0.0000 0.0000 0.8081 0.0020 0.0055 0.0006 0.5882 -0.0027 0.0086 0.0013 0.0000 0.0000 0.0000 0.0000 0.0080 0.0008 0.0129 0.0011 0.0214 0.0031 13. (1.91864) BD ( 3) C 7 - C 8 ( 51.34%) 0.7165* C 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0015 0.0080 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0158 0.0034 -0.0179 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 48.66%) 0.6976* C 8 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0021 0.0106 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0159 -0.0017 0.0211 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.98765) BD ( 1) C 8 - H 9 ( 61.41%) 0.7836* C 8 s( 48.10%)p 1.08( 51.88%)d 0.00( 0.02%) 0.0007 -0.6934 -0.0131 0.0008 0.0004 0.0000 0.0000 0.0000 0.0000 -0.4303 0.0022 0.0048 0.0047 0.5775 -0.0038 -0.0060 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0126 -0.0011 0.0045 -0.0008 -0.0072 0.0006 ( 38.59%) 0.6212* H 9 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0032 -0.0004 0.0000 0.0144 -0.0191 15. (1.99900) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0000 0.0004 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 16. (1.99900) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0003 -0.0000 -0.0000 0.0000 0.0004 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 17. (1.99877) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0001 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 18. (1.99856) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 -0.0004 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 19. (1.99877) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 0.0000 0.0001 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 20. (1.99856) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0000 -0.0000 -0.0000 -0.0004 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 21. (0.00475) RY*( 1) C 1 s( 0.73%)p99.99( 92.22%)d 9.69( 7.05%) -0.0000 0.0112 0.0641 0.0522 -0.0176 0.0000 0.0000 0.0000 0.0000 -0.0209 0.1566 0.0196 0.0577 -0.0191 0.9306 -0.1584 0.0466 -0.0000 -0.0000 -0.0000 -0.0000 0.0423 0.2399 0.0361 0.0315 0.0854 0.0394 22. (0.00193) RY*( 2) C 1 s( 0.00%)p 1.00( 89.22%)d 0.12( 10.78%) 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0250 0.9344 0.1205 0.0625 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.1905 -0.0753 0.2565 -0.0103 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 23. (0.00150) RY*( 3) C 1 s( 5.05%)p17.00( 85.82%)d 1.81( 9.13%) -0.0000 0.0051 0.2098 0.0785 -0.0160 0.0000 0.0000 0.0000 0.0000 -0.0325 -0.8622 0.0155 0.2888 0.0134 0.1574 0.0303 -0.0655 -0.0000 -0.0000 -0.0000 -0.0000 -0.0568 -0.1559 -0.0736 0.1214 -0.0897 0.1886 24. (0.00125) RY*( 4) C 1 s( 74.81%)p 0.13( 9.60%)d 0.21( 15.59%) -0.0000 0.0019 0.8562 -0.1204 0.0229 0.0000 -0.0000 -0.0000 -0.0000 -0.0115 0.0902 -0.0336 -0.0817 -0.0159 -0.1403 0.0273 0.2434 0.0000 0.0000 0.0000 0.0000 -0.2601 0.2583 0.0460 0.0449 0.1300 0.0220 25. (0.00041) RY*( 5) C 1 s( 5.03%)p 5.64( 28.36%)d13.25( 66.61%) -0.0000 0.0076 0.1121 0.1916 0.0304 0.0000 0.0000 0.0000 0.0000 -0.0121 0.1898 -0.2983 0.1922 -0.0166 -0.0063 0.3368 0.0884 -0.0000 -0.0000 -0.0000 -0.0000 0.3999 -0.2824 0.3684 0.0505 0.2305 0.4848 26. (0.00021) RY*( 6) C 1 s( 0.00%)p 1.00( 4.94%)d19.26( 95.06%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0097 0.1956 0.0217 0.1027 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8554 0.1772 -0.0767 -0.4263 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 27. (0.00022) RY*( 7) C 1 s( 8.88%)p 2.64( 23.45%)d 7.62( 67.67%) 0.0000 0.0032 0.0154 0.2973 0.0144 0.0000 0.0000 0.0000 0.0000 0.0182 0.3023 -0.2286 0.2407 0.0051 -0.0558 -0.0555 -0.1624 -0.0000 -0.0000 -0.0000 -0.0000 -0.3010 0.1088 -0.3424 0.1922 -0.5179 0.3897 28. (0.00010) RY*( 8) C 1 s( 10.57%)p 2.39( 25.32%)d 6.06( 64.11%) 29. (0.00010) RY*( 9) C 1 s( 35.21%)p 0.17( 6.01%)d 1.67( 58.78%) 0.0000 -0.0105 0.3017 0.5081 -0.0529 0.0000 0.0000 0.0000 0.0000 0.0063 0.1398 0.0985 0.1301 -0.0105 0.0555 0.1031 0.0060 -0.0000 -0.0000 -0.0000 -0.0000 0.2473 -0.3647 -0.3330 -0.0326 -0.0319 -0.5298 30. (0.00005) RY*(10) C 1 s( 33.05%)p 0.38( 12.46%)d 1.65( 54.50%) 31. (0.00001) RY*(11) C 1 s( 13.79%)p 4.02( 55.43%)d 2.23( 30.78%) 32. (0.00001) RY*(12) C 1 s( 12.27%)p 6.26( 76.83%)d 0.89( 10.90%) 33. (0.00000) RY*(13) C 1 s( 4.60%)p18.88( 86.73%)d 1.89( 8.67%) 34. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 35. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 5.45%)d17.33( 94.55%) 36. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 1.31%)d75.05( 98.69%) 37. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 38. (0.00000) RY*(18) C 1 s( 6.75%)p 1.35( 9.08%)d12.47( 84.17%) 39. (0.00000) RY*(19) C 1 s( 0.00%)p 1.00( 98.92%)d 0.01( 1.08%) 40. (0.00000) RY*(20) C 1 s( 1.27%)p12.80( 16.20%)d65.21( 82.54%) 41. (0.00000) RY*(21) C 1 s( 1.24%)p50.89( 63.03%)d28.85( 35.73%) 42. (0.00000) RY*(22) C 1 s( 86.80%)p 0.11( 9.70%)d 0.04( 3.50%) 43. (0.00475) RY*( 1) C 2 s( 0.73%)p99.99( 92.22%)d 9.69( 7.05%) -0.0000 0.0112 0.0641 0.0522 -0.0176 -0.0000 -0.0000 -0.0000 -0.0000 0.0209 -0.1566 -0.0196 -0.0577 -0.0191 0.9306 -0.1584 0.0466 -0.0000 -0.0000 0.0000 0.0000 -0.0423 -0.2399 0.0361 0.0315 0.0854 0.0394 44. (0.00193) RY*( 2) C 2 s( 0.00%)p 1.00( 89.22%)d 0.12( 10.78%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0250 0.9344 0.1205 0.0625 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.1905 0.0753 0.2565 -0.0103 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 45. (0.00150) RY*( 3) C 2 s( 5.05%)p17.00( 85.82%)d 1.81( 9.13%) -0.0000 0.0051 0.2098 0.0785 -0.0160 -0.0000 -0.0000 -0.0000 -0.0000 0.0325 0.8622 -0.0155 -0.2888 0.0134 0.1574 0.0303 -0.0655 -0.0000 -0.0000 0.0000 0.0000 0.0568 0.1559 -0.0736 0.1214 -0.0897 0.1886 46. (0.00125) RY*( 4) C 2 s( 74.81%)p 0.13( 9.60%)d 0.21( 15.59%) -0.0000 0.0019 0.8562 -0.1204 0.0229 -0.0000 -0.0000 -0.0000 -0.0000 0.0115 -0.0902 0.0336 0.0817 -0.0159 -0.1403 0.0273 0.2434 -0.0000 -0.0000 0.0000 0.0000 0.2601 -0.2583 0.0460 0.0449 0.1300 0.0220 47. (0.00041) RY*( 5) C 2 s( 5.03%)p 5.64( 28.36%)d13.25( 66.61%) -0.0000 0.0076 0.1121 0.1916 0.0304 -0.0000 -0.0000 -0.0000 -0.0000 0.0121 -0.1898 0.2983 -0.1922 -0.0166 -0.0063 0.3368 0.0884 -0.0000 -0.0000 0.0000 0.0000 -0.3999 0.2824 0.3684 0.0505 0.2305 0.4848 48. (0.00021) RY*( 6) C 2 s( 0.00%)p 1.00( 4.94%)d19.26( 95.06%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0097 -0.1956 -0.0217 -0.1027 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8554 0.1772 0.0767 0.4263 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 49. (0.00022) RY*( 7) C 2 s( 8.88%)p 2.64( 23.45%)d 7.62( 67.67%) 0.0000 0.0032 0.0154 0.2973 0.0144 -0.0000 -0.0000 -0.0000 -0.0000 -0.0182 -0.3023 0.2286 -0.2407 0.0051 -0.0558 -0.0555 -0.1624 -0.0000 -0.0000 0.0000 0.0000 0.3010 -0.1088 -0.3424 0.1922 -0.5179 0.3897 50. (0.00010) RY*( 8) C 2 s( 10.57%)p 2.39( 25.32%)d 6.06( 64.11%) 51. (0.00010) RY*( 9) C 2 s( 35.21%)p 0.17( 6.01%)d 1.67( 58.78%) 0.0000 -0.0105 0.3017 0.5081 -0.0529 -0.0000 -0.0000 -0.0000 -0.0000 -0.0063 -0.1398 -0.0985 -0.1301 -0.0105 0.0555 0.1031 0.0060 -0.0000 -0.0000 0.0000 0.0000 -0.2473 0.3647 -0.3330 -0.0326 -0.0319 -0.5298 52. (0.00005) RY*(10) C 2 s( 33.05%)p 0.38( 12.46%)d 1.65( 54.50%) 53. (0.00001) RY*(11) C 2 s( 13.79%)p 4.02( 55.43%)d 2.23( 30.78%) 54. (0.00001) RY*(12) C 2 s( 12.27%)p 6.26( 76.83%)d 0.89( 10.90%) 55. (0.00000) RY*(13) C 2 s( 4.60%)p18.88( 86.73%)d 1.89( 8.67%) 56. (0.00000) RY*(14) C 2 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 57. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 5.45%)d17.33( 94.55%) 58. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 1.31%)d75.05( 98.69%) 59. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 60. (0.00000) RY*(18) C 2 s( 6.75%)p 1.35( 9.08%)d12.47( 84.17%) 61. (0.00000) RY*(19) C 2 s( 0.00%)p 1.00( 98.92%)d 0.01( 1.08%) 62. (0.00000) RY*(20) C 2 s( 1.27%)p12.80( 16.20%)d65.21( 82.54%) 63. (0.00000) RY*(21) C 2 s( 1.24%)p50.89( 63.03%)d28.85( 35.73%) 64. (0.00000) RY*(22) C 2 s( 86.80%)p 0.11( 9.70%)d 0.04( 3.50%) 65. (0.00469) RY*( 1) C 3 s( 10.03%)p 8.59( 86.19%)d 0.38( 3.78%) 0.0000 0.0190 0.3078 -0.0708 -0.0150 -0.0000 -0.0000 -0.0000 -0.0000 0.0092 -0.8943 -0.0118 -0.0204 -0.0193 -0.2420 0.0023 0.0514 0.0000 0.0000 0.0000 0.0000 0.0700 0.0328 -0.0928 -0.0040 -0.1522 0.0002 66. (0.00352) RY*( 2) C 3 s( 51.46%)p 0.89( 45.98%)d 0.05( 2.56%) 0.0000 0.0009 0.7144 0.0645 0.0026 0.0000 0.0000 0.0000 0.0000 -0.0267 0.3579 0.0312 0.1366 -0.0172 -0.5433 0.0232 0.1239 -0.0000 -0.0000 -0.0000 -0.0000 -0.0460 0.0045 0.0884 0.0247 0.1225 0.0071 67. (0.00112) RY*( 3) C 3 s( 0.00%)p 1.00( 26.99%)d 2.71( 73.01%) -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0214 -0.4918 -0.0109 -0.1655 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.5309 0.1391 0.6484 0.0925 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 68. (0.00064) RY*( 4) C 3 s( 36.82%)p 1.64( 60.21%)d 0.08( 2.97%) -0.0000 -0.0069 0.6027 -0.0474 -0.0518 -0.0000 0.0000 0.0000 0.0000 -0.0131 0.0133 -0.0071 -0.0367 -0.0047 0.7703 -0.0768 -0.0324 0.0000 0.0000 0.0000 0.0000 0.1134 0.0491 -0.0202 0.0850 0.0085 0.0817 69. (0.00014) RY*( 5) C 3 s( 48.70%)p 0.33( 16.11%)d 0.72( 35.19%) 0.0000 0.0024 -0.0156 0.6867 -0.1234 0.0000 0.0000 0.0000 0.0000 -0.0041 -0.1836 0.0169 0.2606 0.0081 0.1423 0.1434 0.1353 -0.0000 -0.0000 -0.0000 -0.0000 -0.1493 -0.0356 0.0010 -0.3448 0.4566 -0.0296 70. (0.00007) RY*( 6) C 3 s( 16.02%)p 2.13( 34.14%)d 3.11( 49.84%) 71. (0.00005) RY*( 7) C 3 s( 1.55%)p40.51( 62.74%)d23.06( 35.71%) 72. (0.00002) RY*( 8) C 3 s( 26.54%)p 0.58( 15.30%)d 2.19( 58.15%) 73. (0.00003) RY*( 9) C 3 s( 0.00%)p 1.00( 50.61%)d 0.98( 49.39%) 74. (0.00000) RY*(10) C 3 s( 0.00%)p 1.00( 9.17%)d 9.91( 90.83%) 75. (0.00000) RY*(11) C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 76. (0.00000) RY*(12) C 3 s( 10.18%)p 6.53( 66.45%)d 2.30( 23.37%) 77. (0.00000) RY*(13) C 3 s( 0.00%)p 1.00( 96.69%)d 0.03( 3.31%) 78. (0.00000) RY*(14) C 3 s( 0.00%)p 1.00( 16.52%)d 5.05( 83.48%) 79. (0.00000) RY*(15) C 3 s( 86.27%)p 0.02( 2.10%)d 0.13( 11.63%) 80. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 0.13%)d99.99( 99.87%) 81. (0.00000) RY*(17) C 3 s( 2.27%)p41.88( 95.15%)d 1.13( 2.57%) 82. (0.00000) RY*(18) C 3 s( 0.17%)p20.37( 3.41%)d99.99( 96.43%) 83. (0.00000) RY*(19) C 3 s( 0.79%)p 4.86( 3.85%)d99.99( 95.36%) 84. (0.00000) RY*(20) C 3 s( 3.96%)p 1.82( 7.21%)d22.44( 88.83%) 85. (0.00001) RY*(21) C 3 s( 4.76%)p19.44( 92.55%)d 0.56( 2.69%) 86. (0.00000) RY*(22) C 3 s( 0.49%)p17.84( 8.73%)d99.99( 90.78%) 87. (0.00177) RY*( 1) C 4 s( 79.52%)p 0.24( 19.25%)d 0.02( 1.23%) -0.0000 0.0078 0.8914 0.0205 0.0115 0.0000 0.0000 0.0000 0.0000 0.0084 0.2944 -0.0264 -0.1577 0.0214 0.1861 -0.0538 -0.2055 0.0000 0.0000 0.0000 0.0000 0.0069 0.0745 -0.0132 -0.0790 -0.0034 -0.0173 88. (0.00084) RY*( 2) C 4 s( 0.00%)p 1.00( 98.21%)d 0.02( 1.79%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0018 0.9892 -0.0492 0.0330 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0739 0.0291 -0.1072 -0.0128 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 89. (0.00046) RY*( 3) C 4 s( 9.42%)p 9.14( 86.05%)d 0.48( 4.54%) 0.0000 -0.0069 -0.2068 0.2239 0.0352 -0.0000 -0.0000 -0.0000 -0.0000 -0.0080 0.6418 -0.2636 0.2161 -0.0047 0.3298 -0.3830 0.2772 -0.0000 -0.0000 -0.0000 -0.0000 -0.0340 -0.1540 -0.0010 -0.0243 -0.0210 -0.1394 90. (0.00012) RY*( 4) C 4 s( 25.26%)p 2.46( 62.05%)d 0.50( 12.69%) -0.0000 -0.0087 0.1565 0.4696 -0.0867 -0.0000 -0.0000 -0.0000 -0.0000 -0.0013 0.1338 0.0784 0.1763 0.0007 -0.7186 0.0055 0.2213 -0.0000 -0.0000 -0.0000 -0.0000 0.2249 0.0226 -0.1318 -0.1979 0.1033 -0.0928 91. (0.00002) RY*( 5) C 4 s( 10.78%)p 4.32( 46.55%)d 3.96( 42.67%) 92. (0.00000) RY*( 6) C 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 93. (0.00000) RY*( 7) C 4 s( 91.26%)p 0.05( 4.39%)d 0.05( 4.35%) 94. (0.00001) RY*( 8) C 4 s( 60.20%)p 0.64( 38.65%)d 0.02( 1.15%) 95. (0.00000) RY*( 9) C 4 s( 8.55%)p10.38( 88.67%)d 0.33( 2.78%) 96. (0.00000) RY*(10) C 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 97. (0.00001) RY*(11) C 4 s( 1.34%)p72.86( 97.42%)d 0.93( 1.24%) 98. (0.00000) RY*(12) C 4 s( 7.61%)p12.09( 92.07%)d 0.04( 0.32%) 99. (0.00000) RY*(13) C 4 s( 0.00%)p 1.00( 0.58%)d99.99( 99.42%) 100. (0.00000) RY*(14) C 4 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 101. (0.00000) RY*(15) C 4 s( 0.00%)p 1.00( 1.19%)d83.05( 98.81%) 102. (0.00000) RY*(16) C 4 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 103. (0.00000) RY*(17) C 4 s( 2.19%)p 4.28( 9.35%)d40.46( 88.46%) 104. (0.00000) RY*(18) C 4 s( 1.17%)p 1.84( 2.16%)d82.44( 96.67%) 105. (0.00000) RY*(19) C 4 s( 0.35%)p 3.88( 1.37%)d99.99( 98.27%) 106. (0.00000) RY*(20) C 4 s( 1.27%)p34.15( 43.54%)d43.28( 55.18%) 107. (0.00000) RY*(21) C 4 s( 0.60%)p 5.05( 3.01%)d99.99( 96.40%) 108. (0.00000) RY*(22) C 4 s( 0.52%)p10.77( 5.59%)d99.99( 93.89%) 109. (0.00083) RY*( 1) H 5 s( 96.41%)p 0.04( 3.59%) 0.0014 0.9819 0.0014 0.0000 -0.1195 -0.1469 110. (0.00020) RY*( 2) H 5 s( 44.91%)p 1.23( 55.09%) -0.0011 0.0109 0.6701 0.0000 0.6128 -0.4188 111. (0.00017) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 112. (0.00011) RY*( 4) H 5 s( 54.86%)p 0.82( 45.14%) 0.0023 -0.0258 0.7402 -0.0000 -0.5925 0.3167 113. (0.00004) RY*( 5) H 5 s( 3.87%)p24.83( 96.13%) 114. (0.00093) RY*( 1) H 6 s( 99.47%)p 0.01( 0.53%) -0.0036 0.9973 0.0014 0.0000 0.0081 -0.0725 115. (0.00021) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 116. (0.00012) RY*( 3) H 6 s( 87.85%)p 0.14( 12.15%) 0.0007 -0.0068 0.9372 0.0000 -0.3297 -0.1133 117. (0.00007) RY*( 4) H 6 s( 11.33%)p 7.83( 88.67%) 118. (0.00004) RY*( 5) H 6 s( 1.40%)p70.60( 98.60%) 119. (0.00469) RY*( 1) C 7 s( 10.03%)p 8.59( 86.19%)d 0.38( 3.78%) 0.0000 0.0190 0.3078 -0.0708 -0.0150 0.0000 0.0000 0.0000 0.0000 -0.0092 0.8943 0.0118 0.0204 -0.0193 -0.2420 0.0023 0.0514 0.0000 0.0000 0.0000 0.0000 -0.0700 -0.0328 -0.0928 -0.0040 -0.1522 0.0002 120. (0.00352) RY*( 2) C 7 s( 51.46%)p 0.89( 45.98%)d 0.05( 2.56%) 0.0000 0.0009 0.7144 0.0645 0.0026 0.0000 0.0000 0.0000 0.0000 0.0267 -0.3579 -0.0312 -0.1366 -0.0172 -0.5433 0.0232 0.1239 0.0000 0.0000 0.0000 0.0000 0.0460 -0.0045 0.0884 0.0247 0.1225 0.0071 121. (0.00112) RY*( 3) C 7 s( 0.00%)p 1.00( 26.99%)d 2.71( 73.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0214 0.4918 0.0109 0.1655 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5309 0.1391 -0.6484 -0.0925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 122. (0.00064) RY*( 4) C 7 s( 36.82%)p 1.64( 60.21%)d 0.08( 2.97%) -0.0000 -0.0069 0.6027 -0.0474 -0.0518 0.0000 0.0000 0.0000 0.0000 0.0131 -0.0133 0.0071 0.0367 -0.0047 0.7703 -0.0768 -0.0324 0.0000 0.0000 0.0000 0.0000 -0.1134 -0.0491 -0.0202 0.0850 0.0085 0.0817 123. (0.00014) RY*( 5) C 7 s( 48.70%)p 0.33( 16.11%)d 0.72( 35.19%) 0.0000 0.0024 -0.0156 0.6867 -0.1234 0.0000 0.0000 0.0000 0.0000 0.0041 0.1836 -0.0169 -0.2606 0.0081 0.1423 0.1434 0.1353 0.0000 0.0000 0.0000 0.0000 0.1493 0.0356 0.0010 -0.3448 0.4566 -0.0296 124. (0.00007) RY*( 6) C 7 s( 16.02%)p 2.13( 34.14%)d 3.11( 49.84%) 125. (0.00005) RY*( 7) C 7 s( 1.55%)p40.51( 62.74%)d23.06( 35.71%) 126. (0.00002) RY*( 8) C 7 s( 26.54%)p 0.58( 15.30%)d 2.19( 58.15%) 127. (0.00003) RY*( 9) C 7 s( 0.00%)p 1.00( 50.61%)d 0.98( 49.39%) 128. (0.00000) RY*(10) C 7 s( 0.00%)p 1.00( 9.17%)d 9.91( 90.83%) 129. (0.00000) RY*(11) C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 130. (0.00000) RY*(12) C 7 s( 10.18%)p 6.53( 66.45%)d 2.30( 23.37%) 131. (0.00000) RY*(13) C 7 s( 0.00%)p 1.00( 96.69%)d 0.03( 3.31%) 132. (0.00000) RY*(14) C 7 s( 0.00%)p 1.00( 16.52%)d 5.05( 83.48%) 133. (0.00000) RY*(15) C 7 s( 86.27%)p 0.02( 2.10%)d 0.13( 11.63%) 134. (0.00000) RY*(16) C 7 s( 0.00%)p 1.00( 0.13%)d99.99( 99.87%) 135. (0.00000) RY*(17) C 7 s( 2.27%)p41.88( 95.15%)d 1.13( 2.57%) 136. (0.00000) RY*(18) C 7 s( 0.17%)p20.37( 3.41%)d99.99( 96.43%) 137. (0.00000) RY*(19) C 7 s( 0.79%)p 4.86( 3.85%)d99.99( 95.36%) 138. (0.00000) RY*(20) C 7 s( 3.96%)p 1.82( 7.21%)d22.44( 88.83%) 139. (0.00001) RY*(21) C 7 s( 4.76%)p19.44( 92.55%)d 0.56( 2.69%) 140. (0.00000) RY*(22) C 7 s( 0.49%)p17.84( 8.73%)d99.99( 90.78%) 141. (0.00177) RY*( 1) C 8 s( 79.52%)p 0.24( 19.25%)d 0.02( 1.23%) -0.0000 0.0078 0.8914 0.0205 0.0115 0.0000 0.0000 0.0000 0.0000 -0.0084 -0.2944 0.0264 0.1577 0.0214 0.1861 -0.0538 -0.2055 0.0000 0.0000 0.0000 0.0000 -0.0069 -0.0745 -0.0132 -0.0790 -0.0034 -0.0173 142. (0.00084) RY*( 2) C 8 s( 0.00%)p 1.00( 98.21%)d 0.02( 1.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0018 0.9892 -0.0492 0.0330 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0739 -0.0291 -0.1072 -0.0128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 143. (0.00046) RY*( 3) C 8 s( 9.42%)p 9.14( 86.05%)d 0.48( 4.54%) 0.0000 -0.0069 -0.2068 0.2239 0.0352 -0.0000 -0.0000 -0.0000 -0.0000 0.0080 -0.6418 0.2636 -0.2161 -0.0047 0.3298 -0.3830 0.2772 -0.0000 -0.0000 -0.0000 -0.0000 0.0340 0.1540 -0.0010 -0.0243 -0.0210 -0.1394 144. (0.00012) RY*( 4) C 8 s( 25.26%)p 2.46( 62.05%)d 0.50( 12.69%) -0.0000 -0.0087 0.1565 0.4696 -0.0867 -0.0000 -0.0000 -0.0000 -0.0000 0.0013 -0.1338 -0.0784 -0.1763 0.0007 -0.7186 0.0055 0.2213 -0.0000 -0.0000 -0.0000 -0.0000 -0.2249 -0.0226 -0.1318 -0.1979 0.1033 -0.0928 145. (0.00002) RY*( 5) C 8 s( 10.78%)p 4.32( 46.55%)d 3.96( 42.67%) 146. (0.00000) RY*( 6) C 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 147. (0.00000) RY*( 7) C 8 s( 91.26%)p 0.05( 4.39%)d 0.05( 4.35%) 148. (0.00001) RY*( 8) C 8 s( 60.20%)p 0.64( 38.65%)d 0.02( 1.15%) 149. (0.00000) RY*( 9) C 8 s( 8.55%)p10.38( 88.67%)d 0.33( 2.78%) 150. (0.00000) RY*(10) C 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 151. (0.00001) RY*(11) C 8 s( 1.34%)p72.86( 97.42%)d 0.93( 1.24%) 152. (0.00000) RY*(12) C 8 s( 7.61%)p12.09( 92.07%)d 0.04( 0.32%) 153. (0.00000) RY*(13) C 8 s( 0.00%)p 1.00( 0.58%)d99.99( 99.42%) 154. (0.00000) RY*(14) C 8 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 155. (0.00000) RY*(15) C 8 s( 0.00%)p 1.00( 1.19%)d83.05( 98.81%) 156. (0.00000) RY*(16) C 8 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 157. (0.00000) RY*(17) C 8 s( 2.19%)p 4.28( 9.35%)d40.46( 88.46%) 158. (0.00000) RY*(18) C 8 s( 1.17%)p 1.84( 2.16%)d82.44( 96.67%) 159. (0.00000) RY*(19) C 8 s( 0.35%)p 3.88( 1.37%)d99.99( 98.27%) 160. (0.00000) RY*(20) C 8 s( 1.27%)p34.15( 43.54%)d43.28( 55.18%) 161. (0.00000) RY*(21) C 8 s( 0.60%)p 5.05( 3.01%)d99.99( 96.40%) 162. (0.00000) RY*(22) C 8 s( 0.52%)p10.77( 5.59%)d99.99( 93.89%) 163. (0.00083) RY*( 1) H 9 s( 96.41%)p 0.04( 3.59%) 0.0014 0.9819 0.0014 0.0000 0.1195 -0.1469 164. (0.00020) RY*( 2) H 9 s( 44.91%)p 1.23( 55.09%) -0.0011 0.0109 0.6701 0.0000 -0.6128 -0.4188 165. (0.00017) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 166. (0.00011) RY*( 4) H 9 s( 54.86%)p 0.82( 45.14%) 0.0023 -0.0258 0.7402 0.0000 0.5925 0.3167 167. (0.00004) RY*( 5) H 9 s( 3.87%)p24.83( 96.13%) 168. (0.00093) RY*( 1) H 10 s( 99.47%)p 0.01( 0.53%) -0.0036 0.9973 0.0014 -0.0000 -0.0081 -0.0725 169. (0.00021) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0000 1.0000 0.0000 0.0000 170. (0.00012) RY*( 3) H 10 s( 87.85%)p 0.14( 12.15%) 0.0007 -0.0068 0.9372 -0.0000 0.3297 -0.1133 171. (0.00007) RY*( 4) H 10 s( 11.33%)p 7.83( 88.67%) 172. (0.00004) RY*( 5) H 10 s( 1.40%)p70.60( 98.60%) 173. (0.01901) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 38.78%)p 1.58( 61.12%)d 0.00( 0.10%) 0.0000 0.6225 -0.0155 -0.0055 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.7808 0.0242 0.0092 -0.0041 -0.0119 -0.0250 0.0056 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0042 -0.0006 -0.0291 0.0011 -0.0067 -0.0090 ( 50.00%) -0.7071* C 2 s( 38.78%)p 1.58( 61.12%)d 0.00( 0.10%) 0.0000 0.6225 -0.0155 -0.0055 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.7808 -0.0242 -0.0092 0.0041 -0.0119 -0.0250 0.0056 0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0042 0.0006 -0.0291 0.0011 -0.0067 -0.0090 174. (0.14557) BD*( 2) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9994 0.0224 0.0161 0.0009 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0172 -0.0030 -0.0056 -0.0006 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 ( 50.00%) -0.7071* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9994 0.0224 0.0161 0.0009 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0172 0.0030 -0.0056 -0.0006 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 175. (0.02257) BD*( 1) C 1 - C 7 ( 50.00%) 0.7071* C 1 s( 33.56%)p 1.98( 66.32%)d 0.00( 0.12%) 0.0000 -0.5792 0.0129 -0.0045 -0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.4716 0.0266 0.0026 0.0026 0.6633 0.0020 -0.0118 0.0001 0.0000 0.0000 0.0000 0.0000 0.0217 0.0044 0.0137 -0.0060 -0.0208 0.0020 ( 50.00%) -0.7071* C 7 s( 47.68%)p 1.10( 52.29%)d 0.00( 0.03%) 0.0001 -0.6902 -0.0209 0.0008 -0.0008 -0.0000 -0.0000 -0.0000 -0.0000 0.4234 0.0141 -0.0071 0.0001 -0.5859 0.0022 0.0080 0.0005 -0.0000 -0.0000 -0.0000 -0.0000 0.0129 -0.0056 0.0035 -0.0038 -0.0077 0.0035 176. (0.01955) BD*( 1) C 1 - H 10 ( 38.88%) 0.6235* C 1 s( 27.62%)p 2.62( 72.31%)d 0.00( 0.06%) 0.0006 -0.5251 -0.0224 -0.0014 0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.4065 -0.0034 -0.0019 0.0026 -0.7468 -0.0128 0.0010 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0192 -0.0026 0.0006 0.0015 -0.0157 -0.0022 ( 61.12%) -0.7818* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0023 -0.0006 -0.0000 0.0098 0.0170 177. (0.02257) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 33.56%)p 1.98( 66.32%)d 0.00( 0.12%) 0.0000 -0.5792 0.0129 -0.0045 -0.0006 0.0000 0.0000 0.0000 0.0000 0.4716 -0.0266 -0.0026 -0.0026 0.6633 0.0020 -0.0118 0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0217 -0.0044 0.0137 -0.0060 -0.0208 0.0020 ( 50.00%) -0.7071* C 3 s( 47.68%)p 1.10( 52.29%)d 0.00( 0.03%) 0.0001 -0.6902 -0.0209 0.0008 -0.0008 -0.0000 -0.0000 -0.0000 -0.0000 -0.4234 -0.0141 0.0071 -0.0001 -0.5859 0.0022 0.0080 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0129 0.0056 0.0035 -0.0038 -0.0077 0.0035 178. (0.01955) BD*( 1) C 2 - H 6 ( 38.88%) 0.6235* C 2 s( 27.62%)p 2.62( 72.31%)d 0.00( 0.06%) 0.0006 -0.5251 -0.0224 -0.0014 0.0005 0.0000 0.0000 0.0000 0.0000 0.4065 0.0034 0.0019 -0.0026 -0.7468 -0.0128 0.0010 -0.0008 0.0000 0.0000 -0.0000 -0.0000 0.0192 0.0026 0.0006 0.0015 -0.0157 -0.0022 ( 61.12%) -0.7818* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0023 -0.0006 0.0000 -0.0098 0.0170 179. (0.01654) BD*( 1) C 3 - C 4 ( 49.20%) 0.7014* C 3 s( 52.21%)p 0.91( 47.74%)d 0.00( 0.05%) 0.0001 -0.7222 0.0239 -0.0008 0.0006 -0.0000 -0.0000 -0.0000 -0.0000 0.4390 -0.0105 -0.0028 0.0034 0.5333 -0.0129 -0.0043 0.0046 0.0000 0.0000 0.0000 0.0000 -0.0149 0.0110 0.0068 -0.0026 -0.0072 0.0055 ( 50.80%) -0.7128* C 4 s( 51.85%)p 0.93( 48.09%)d 0.00( 0.06%) 0.0001 -0.7198 0.0199 -0.0012 -0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.4013 0.0045 0.0098 -0.0040 -0.5653 0.0043 0.0132 -0.0050 -0.0000 -0.0000 -0.0000 -0.0000 -0.0183 0.0080 0.0066 -0.0034 -0.0103 0.0037 180. (0.02247) BD*( 2) C 3 - C 4 ( 49.96%) 0.7068* C 3 s( 0.10%)p99.99( 99.83%)d 0.70( 0.07%) -0.0001 -0.0311 -0.0049 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.7916 -0.0165 -0.0040 -0.0004 0.6093 -0.0063 0.0027 -0.0031 -0.0000 -0.0000 -0.0000 -0.0000 0.0054 -0.0002 -0.0126 -0.0019 -0.0222 -0.0025 ( 50.04%) -0.7074* C 4 s( 0.02%)p99.99( 99.92%)d 4.62( 0.07%) 0.0000 -0.0115 -0.0041 -0.0013 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.8081 -0.0020 -0.0055 -0.0006 0.5882 -0.0027 0.0086 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0080 -0.0008 0.0129 0.0011 0.0214 0.0031 181. (0.07007) BD*( 3) C 3 - C 4 ( 48.66%) 0.6976* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.9997 -0.0015 -0.0080 -0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0158 0.0034 0.0179 0.0004 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 ( 51.34%) -0.7165* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.9996 -0.0021 -0.0106 -0.0024 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0159 -0.0017 -0.0211 -0.0035 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 182. (0.00532) BD*( 1) C 4 - H 5 ( 38.59%) 0.6212* C 4 s( 48.10%)p 1.08( 51.88%)d 0.00( 0.02%) -0.0007 0.6934 0.0131 -0.0008 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.4303 0.0022 0.0048 0.0047 -0.5775 0.0038 0.0060 0.0062 0.0000 0.0000 0.0000 0.0000 0.0126 -0.0011 -0.0045 0.0008 0.0072 -0.0006 ( 61.41%) -0.7836* H 5 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0032 0.0004 -0.0000 0.0144 0.0191 183. (0.01654) BD*( 1) C 7 - C 8 ( 49.20%) 0.7014* C 7 s( 52.21%)p 0.91( 47.74%)d 0.00( 0.05%) 0.0001 -0.7222 0.0239 -0.0008 0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.4390 0.0105 0.0028 -0.0034 0.5333 -0.0129 -0.0043 0.0046 -0.0000 -0.0000 -0.0000 -0.0000 0.0149 -0.0110 0.0068 -0.0026 -0.0072 0.0055 ( 50.80%) -0.7128* C 8 s( 51.85%)p 0.93( 48.09%)d 0.00( 0.06%) 0.0001 -0.7198 0.0199 -0.0012 -0.0004 -0.0000 -0.0000 -0.0000 -0.0000 0.4013 -0.0045 -0.0098 0.0040 -0.5653 0.0043 0.0132 -0.0050 -0.0000 -0.0000 -0.0000 -0.0000 0.0183 -0.0080 0.0066 -0.0034 -0.0103 0.0037 184. (0.02247) BD*( 2) C 7 - C 8 ( 49.96%) 0.7068* C 7 s( 0.10%)p99.99( 99.83%)d 0.70( 0.07%) 0.0001 0.0311 0.0049 -0.0000 0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.7916 -0.0165 -0.0040 -0.0004 -0.6093 0.0063 -0.0027 0.0031 -0.0000 -0.0000 -0.0000 -0.0000 0.0054 -0.0002 0.0126 0.0019 0.0222 0.0025 ( 50.04%) -0.7074* C 8 s( 0.02%)p99.99( 99.92%)d 4.62( 0.07%) -0.0000 0.0115 0.0041 0.0013 0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.8081 -0.0020 -0.0055 -0.0006 -0.5882 0.0027 -0.0086 -0.0013 -0.0000 -0.0000 -0.0000 -0.0000 -0.0080 -0.0008 -0.0129 -0.0011 -0.0214 -0.0031 185. (0.07007) BD*( 3) C 7 - C 8 ( 48.66%) 0.6976* C 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9997 -0.0015 -0.0080 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0158 -0.0034 0.0179 0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 ( 51.34%) -0.7165* C 8 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9996 -0.0021 -0.0106 -0.0024 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0159 0.0017 -0.0211 -0.0035 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 186. (0.00532) BD*( 1) C 8 - H 9 ( 38.59%) 0.6212* C 8 s( 48.10%)p 1.08( 51.88%)d 0.00( 0.02%) -0.0007 0.6934 0.0131 -0.0008 -0.0004 -0.0000 -0.0000 -0.0000 -0.0000 0.4303 -0.0022 -0.0048 -0.0047 -0.5775 0.0038 0.0060 0.0062 -0.0000 -0.0000 -0.0000 -0.0000 -0.0126 0.0011 -0.0045 0.0008 0.0072 -0.0006 ( 61.41%) -0.7836* H 9 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0032 0.0004 -0.0000 -0.0144 0.0191 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 90.0 270.0 92.4 270.0 2.4 92.4 90.0 2.4 2. BD ( 2) C 1 - C 2 90.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 1) C 1 - C 7 144.6 90.0 146.1 90.0 1.5 36.8 270.0 1.4 5. BD ( 1) C 2 - C 3 144.6 270.0 146.1 270.0 1.5 36.8 90.0 1.4 7. BD ( 1) C 3 - C 4 142.5 270.0 140.5 270.0 2.0 35.3 90.0 2.3 8. BD ( 2) C 3 - C 4 142.5 270.0 126.6 90.0 91.0 126.1 90.0 88.6 9. BD ( 3) C 3 - C 4 142.5 270.0 90.0 0.0 90.0 90.0 0.0 90.0 11. BD ( 1) C 7 - C 8 142.5 90.0 140.5 90.0 2.0 35.3 270.0 2.3 12. BD ( 2) C 7 - C 8 142.5 90.0 126.6 270.0 91.0 126.1 270.0 88.6 13. BD ( 3) C 7 - C 8 142.5 90.0 90.0 0.0 90.0 90.0 0.0 90.0 174. BD*( 2) C 1 - C 2 90.0 270.0 90.0 0.0 90.0 90.0 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 / 66. RY*( 2) C 3 0.85 1.75 0.035 1. BD ( 1) C 1 - C 2 / 68. RY*( 4) C 3 0.50 2.05 0.029 1. BD ( 1) C 1 - C 2 /120. RY*( 2) C 7 0.85 1.75 0.035 1. BD ( 1) C 1 - C 2 /122. RY*( 4) C 7 0.50 2.05 0.029 1. BD ( 1) C 1 - C 2 /175. BD*( 1) C 1 - C 7 3.31 1.28 0.058 1. BD ( 1) C 1 - C 2 /176. BD*( 1) C 1 - H 10 1.17 1.17 0.033 1. BD ( 1) C 1 - C 2 /177. BD*( 1) C 2 - C 3 3.31 1.28 0.058 1. BD ( 1) C 1 - C 2 /178. BD*( 1) C 2 - H 6 1.17 1.17 0.033 1. BD ( 1) C 1 - C 2 /179. BD*( 1) C 3 - C 4 4.13 1.77 0.076 1. BD ( 1) C 1 - C 2 /180. BD*( 2) C 3 - C 4 0.90 0.87 0.025 1. BD ( 1) C 1 - C 2 /183. BD*( 1) C 7 - C 8 4.13 1.77 0.076 1. BD ( 1) C 1 - C 2 /184. BD*( 2) C 7 - C 8 0.90 0.87 0.025 2. BD ( 2) C 1 - C 2 / 67. RY*( 3) C 3 1.02 2.06 0.042 2. BD ( 2) C 1 - C 2 /121. RY*( 3) C 7 1.02 2.06 0.042 2. BD ( 2) C 1 - C 2 /181. BD*( 3) C 3 - C 4 15.80 0.40 0.072 2. BD ( 2) C 1 - C 2 /185. BD*( 3) C 7 - C 8 15.80 0.40 0.072 3. BD ( 1) C 1 - C 7 / 43. RY*( 1) C 2 2.26 1.81 0.057 3. BD ( 1) C 1 - C 7 / 45. RY*( 3) C 2 0.74 2.51 0.039 3. BD ( 1) C 1 - C 7 /124. RY*( 6) C 7 0.52 3.61 0.039 3. BD ( 1) C 1 - C 7 /141. RY*( 1) C 8 2.38 2.41 0.068 3. BD ( 1) C 1 - C 7 /173. BD*( 1) C 1 - C 2 3.39 1.34 0.060 3. BD ( 1) C 1 - C 7 /178. BD*( 1) C 2 - H 6 2.29 1.14 0.046 3. BD ( 1) C 1 - C 7 /183. BD*( 1) C 7 - C 8 12.09 1.74 0.129 3. BD ( 1) C 1 - C 7 /186. BD*( 1) C 8 - H 9 2.91 1.17 0.052 4. BD ( 1) C 1 - H 10 / 42. RY*( 22) C 1 0.56 19.77 0.095 4. BD ( 1) C 1 - H 10 / 43. RY*( 1) C 2 1.10 1.61 0.038 4. BD ( 1) C 1 - H 10 / 45. RY*( 3) C 2 1.43 2.31 0.052 4. BD ( 1) C 1 - H 10 /119. RY*( 1) C 7 1.96 1.80 0.053 4. BD ( 1) C 1 - H 10 /173. BD*( 1) C 1 - C 2 1.00 1.14 0.030 4. BD ( 1) C 1 - H 10 /177. BD*( 1) C 2 - C 3 6.11 1.06 0.072 4. BD ( 1) C 1 - H 10 /178. BD*( 1) C 2 - H 6 0.88 0.94 0.026 4. BD ( 1) C 1 - H 10 /183. BD*( 1) C 7 - C 8 2.86 1.54 0.060 4. BD ( 1) C 1 - H 10 /184. BD*( 2) C 7 - C 8 5.82 0.64 0.055 5. BD ( 1) C 2 - C 3 / 21. RY*( 1) C 1 2.26 1.81 0.057 5. BD ( 1) C 2 - C 3 / 23. RY*( 3) C 1 0.74 2.51 0.039 5. BD ( 1) C 2 - C 3 / 70. RY*( 6) C 3 0.52 3.61 0.039 5. BD ( 1) C 2 - C 3 / 87. RY*( 1) C 4 2.38 2.41 0.068 5. BD ( 1) C 2 - C 3 /173. BD*( 1) C 1 - C 2 3.39 1.34 0.060 5. BD ( 1) C 2 - C 3 /176. BD*( 1) C 1 - H 10 2.29 1.14 0.046 5. BD ( 1) C 2 - C 3 /179. BD*( 1) C 3 - C 4 12.09 1.74 0.129 5. BD ( 1) C 2 - C 3 /182. BD*( 1) C 4 - H 5 2.91 1.17 0.052 6. BD ( 1) C 2 - H 6 / 21. RY*( 1) C 1 1.10 1.61 0.038 6. BD ( 1) C 2 - H 6 / 23. RY*( 3) C 1 1.43 2.31 0.052 6. BD ( 1) C 2 - H 6 / 64. RY*( 22) C 2 0.56 19.77 0.095 6. BD ( 1) C 2 - H 6 / 65. RY*( 1) C 3 1.96 1.80 0.053 6. BD ( 1) C 2 - H 6 /173. BD*( 1) C 1 - C 2 1.00 1.14 0.030 6. BD ( 1) C 2 - H 6 /175. BD*( 1) C 1 - C 7 6.11 1.06 0.072 6. BD ( 1) C 2 - H 6 /176. BD*( 1) C 1 - H 10 0.88 0.94 0.026 6. BD ( 1) C 2 - H 6 /179. BD*( 1) C 3 - C 4 2.86 1.54 0.060 6. BD ( 1) C 2 - H 6 /180. BD*( 2) C 3 - C 4 5.82 0.64 0.055 7. BD ( 1) C 3 - C 4 / 46. RY*( 4) C 2 1.64 2.51 0.057 7. BD ( 1) C 3 - C 4 /109. RY*( 1) H 5 0.75 2.67 0.040 7. BD ( 1) C 3 - C 4 /173. BD*( 1) C 1 - C 2 0.59 1.48 0.026 7. BD ( 1) C 3 - C 4 /177. BD*( 1) C 2 - C 3 8.91 1.39 0.100 7. BD ( 1) C 3 - C 4 /182. BD*( 1) C 4 - H 5 3.09 1.31 0.057 8. BD ( 2) C 3 - C 4 /173. BD*( 1) C 1 - C 2 3.24 0.91 0.048 8. BD ( 2) C 3 - C 4 /178. BD*( 1) C 2 - H 6 4.19 0.70 0.049 9. BD ( 3) C 3 - C 4 / 44. RY*( 2) C 2 1.71 0.86 0.035 9. BD ( 3) C 3 - C 4 /174. BD*( 2) C 1 - C 2 14.35 0.32 0.061 10. BD ( 1) C 4 - H 5 / 65. RY*( 1) C 3 3.46 1.87 0.072 10. BD ( 1) C 4 - H 5 / 66. RY*( 2) C 3 2.87 1.59 0.060 10. BD ( 1) C 4 - H 5 / 70. RY*( 6) C 3 0.69 3.47 0.044 10. BD ( 1) C 4 - H 5 / 87. RY*( 1) C 4 0.67 2.28 0.035 10. BD ( 1) C 4 - H 5 / 93. RY*( 7) C 4 1.15 16.09 0.122 10. BD ( 1) C 4 - H 5 / 94. RY*( 8) C 4 0.65 4.34 0.047 10. BD ( 1) C 4 - H 5 /177. BD*( 1) C 2 - C 3 6.59 1.12 0.077 10. BD ( 1) C 4 - H 5 /179. BD*( 1) C 3 - C 4 7.14 1.61 0.096 11. BD ( 1) C 7 - C 8 / 24. RY*( 4) C 1 1.64 2.51 0.057 11. BD ( 1) C 7 - C 8 /163. RY*( 1) H 9 0.75 2.67 0.040 11. BD ( 1) C 7 - C 8 /173. BD*( 1) C 1 - C 2 0.59 1.48 0.026 11. BD ( 1) C 7 - C 8 /175. BD*( 1) C 1 - C 7 8.91 1.39 0.100 11. BD ( 1) C 7 - C 8 /186. BD*( 1) C 8 - H 9 3.09 1.31 0.057 12. BD ( 2) C 7 - C 8 /173. BD*( 1) C 1 - C 2 3.24 0.91 0.048 12. BD ( 2) C 7 - C 8 /176. BD*( 1) C 1 - H 10 4.19 0.70 0.049 13. BD ( 3) C 7 - C 8 / 22. RY*( 2) C 1 1.71 0.86 0.035 13. BD ( 3) C 7 - C 8 /174. BD*( 2) C 1 - C 2 14.35 0.32 0.061 14. BD ( 1) C 8 - H 9 /119. RY*( 1) C 7 3.46 1.87 0.072 14. BD ( 1) C 8 - H 9 /120. RY*( 2) C 7 2.87 1.59 0.060 14. BD ( 1) C 8 - H 9 /124. RY*( 6) C 7 0.69 3.47 0.044 14. BD ( 1) C 8 - H 9 /141. RY*( 1) C 8 0.67 2.28 0.035 14. BD ( 1) C 8 - H 9 /147. RY*( 7) C 8 1.15 16.09 0.122 14. BD ( 1) C 8 - H 9 /148. RY*( 8) C 8 0.65 4.34 0.047 14. BD ( 1) C 8 - H 9 /175. BD*( 1) C 1 - C 7 6.59 1.12 0.077 14. BD ( 1) C 8 - H 9 /183. BD*( 1) C 7 - C 8 7.14 1.61 0.096 15. CR ( 1) C 1 / 45. RY*( 3) C 2 1.89 11.85 0.134 15. CR ( 1) C 1 /119. RY*( 1) C 7 0.53 11.34 0.070 15. CR ( 1) C 1 /122. RY*( 4) C 7 1.10 11.36 0.100 15. CR ( 1) C 1 /173. BD*( 1) C 1 - C 2 0.54 10.68 0.068 15. CR ( 1) C 1 /177. BD*( 1) C 2 - C 3 1.19 10.59 0.101 15. CR ( 1) C 1 /183. BD*( 1) C 7 - C 8 3.47 11.08 0.176 16. CR ( 1) C 2 / 23. RY*( 3) C 1 1.89 11.85 0.134 16. CR ( 1) C 2 / 65. RY*( 1) C 3 0.53 11.34 0.070 16. CR ( 1) C 2 / 68. RY*( 4) C 3 1.10 11.36 0.100 16. CR ( 1) C 2 /173. BD*( 1) C 1 - C 2 0.54 10.68 0.068 16. CR ( 1) C 2 /175. BD*( 1) C 1 - C 7 1.19 10.59 0.101 16. CR ( 1) C 2 /179. BD*( 1) C 3 - C 4 3.47 11.08 0.176 17. CR ( 1) C 3 / 43. RY*( 1) C 2 0.53 11.12 0.068 17. CR ( 1) C 3 / 45. RY*( 3) C 2 0.60 11.82 0.075 17. CR ( 1) C 3 / 87. RY*( 1) C 4 1.51 11.71 0.119 17. CR ( 1) C 3 / 90. RY*( 4) C 4 0.58 11.65 0.073 17. CR ( 1) C 3 /173. BD*( 1) C 1 - C 2 0.77 10.65 0.081 17. CR ( 1) C 3 /179. BD*( 1) C 3 - C 4 2.07 11.04 0.136 17. CR ( 1) C 3 /182. BD*( 1) C 4 - H 5 4.08 10.48 0.185 18. CR ( 1) C 4 / 65. RY*( 1) C 3 3.00 11.31 0.164 18. CR ( 1) C 4 / 66. RY*( 2) C 3 1.65 11.02 0.121 18. CR ( 1) C 4 /109. RY*( 1) H 5 0.84 11.83 0.089 18. CR ( 1) C 4 /177. BD*( 1) C 2 - C 3 6.38 10.56 0.233 18. CR ( 1) C 4 /179. BD*( 1) C 3 - C 4 1.93 11.04 0.131 18. CR ( 1) C 4 /182. BD*( 1) C 4 - H 5 0.79 10.47 0.081 19. CR ( 1) C 7 / 21. RY*( 1) C 1 0.53 11.12 0.068 19. CR ( 1) C 7 / 23. RY*( 3) C 1 0.60 11.82 0.075 19. CR ( 1) C 7 /141. RY*( 1) C 8 1.51 11.71 0.119 19. CR ( 1) C 7 /144. RY*( 4) C 8 0.58 11.65 0.073 19. CR ( 1) C 7 /173. BD*( 1) C 1 - C 2 0.77 10.65 0.081 19. CR ( 1) C 7 /183. BD*( 1) C 7 - C 8 2.07 11.04 0.136 19. CR ( 1) C 7 /186. BD*( 1) C 8 - H 9 4.08 10.48 0.185 20. CR ( 1) C 8 /119. RY*( 1) C 7 3.00 11.31 0.164 20. CR ( 1) C 8 /120. RY*( 2) C 7 1.65 11.02 0.121 20. CR ( 1) C 8 /163. RY*( 1) H 9 0.84 11.83 0.089 20. CR ( 1) C 8 /175. BD*( 1) C 1 - C 7 6.38 10.56 0.233 20. CR ( 1) C 8 /183. BD*( 1) C 7 - C 8 1.93 11.04 0.131 20. CR ( 1) C 8 /186. BD*( 1) C 8 - H 9 0.79 10.47 0.081 174. BD*( 2) C 1 - C 2 /181. BD*( 3) C 3 - C 4 11.70 0.08 0.085 174. BD*( 2) C 1 - C 2 /185. BD*( 3) C 7 - C 8 11.70 0.08 0.085 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H4) 1. BD ( 1) C 1 - C 2 1.97554 -0.75957 179(v),183(v),175(g),177(g) 176(g),178(g),180(v),184(v) 66(v),120(v),68(v),122(v) 2. BD ( 2) C 1 - C 2 1.86799 -0.28943 181(v),185(v),67(v),121(v) 3. BD ( 1) C 1 - C 7 1.98070 -0.72990 183(g),173(g),186(v),141(v) 178(v),43(v),45(v),124(g) 4. BD ( 1) C 1 - H 10 1.96287 -0.53077 177(v),184(v),183(v),119(v) 45(v),43(v),173(g),178(v) 42(g) 5. BD ( 1) C 2 - C 3 1.98070 -0.72990 179(g),173(g),182(v),87(v) 176(v),21(v),23(v),70(g) 6. BD ( 1) C 2 - H 6 1.96287 -0.53077 175(v),180(v),179(v),65(v) 23(v),21(v),173(g),176(v) 64(g) 7. BD ( 1) C 3 - C 4 1.98614 -0.86909 177(g),182(g),46(v),109(v) 173(v) 8. BD ( 2) C 3 - C 4 1.98028 -0.29576 178(v),173(v) 9. BD ( 3) C 3 - C 4 1.91864 -0.29404 174(v),44(v) 10. BD ( 1) C 4 - H 5 1.98765 -0.59917 179(g),177(v),65(v),66(v) 93(g),70(v),87(g),94(g) 11. BD ( 1) C 7 - C 8 1.98614 -0.86909 175(g),186(g),24(v),163(v) 173(v) 12. BD ( 2) C 7 - C 8 1.98028 -0.29576 176(v),173(v) 13. BD ( 3) C 7 - C 8 1.91864 -0.29404 174(v),22(v) 14. BD ( 1) C 8 - H 9 1.98765 -0.59917 183(g),175(v),119(v),120(v) 147(g),124(v),141(g),148(g) 15. CR ( 1) C 1 1.99900 -10.06872 183(v),45(v),177(v),122(v) 173(g),119(v) 16. CR ( 1) C 2 1.99900 -10.06872 179(v),23(v),175(v),68(v) 173(g),65(v) 17. CR ( 1) C 3 1.99877 -10.03631 182(v),179(g),87(v),173(v) 45(v),90(v),43(v) 18. CR ( 1) C 4 1.99856 -10.03270 177(v),65(v),179(g),66(v) 109(v),182(g) 19. CR ( 1) C 7 1.99877 -10.03631 186(v),183(g),141(v),173(v) 23(v),144(v),21(v) 20. CR ( 1) C 8 1.99856 -10.03270 175(v),119(v),183(g),120(v) 163(v),186(g) 21. RY*( 1) C 1 0.00475 1.08096 22. RY*( 2) C 1 0.00193 0.57017 23. RY*( 3) C 1 0.00150 1.78219 24. RY*( 4) C 1 0.00125 1.63667 25. RY*( 5) C 1 0.00041 1.87183 26. RY*( 6) C 1 0.00021 2.32788 27. RY*( 7) C 1 0.00022 1.39334 28. RY*( 8) C 1 0.00010 2.38801 29. RY*( 9) C 1 0.00010 2.08261 30. RY*( 10) C 1 0.00005 2.35973 31. RY*( 11) C 1 0.00001 2.26852 32. RY*( 12) C 1 0.00001 2.69100 33. RY*( 13) C 1 0.00000 1.95561 34. RY*( 14) C 1 0.00000 1.95240 35. RY*( 15) C 1 0.00000 1.72244 36. RY*( 16) C 1 0.00000 2.30453 37. RY*( 17) C 1 0.00000 0.35003 38. RY*( 18) C 1 0.00000 3.24973 39. RY*( 19) C 1 0.00000 2.75461 40. RY*( 20) C 1 0.00000 3.35606 41. RY*( 21) C 1 0.00000 1.55811 42. RY*( 22) C 1 0.00000 19.24098 43. RY*( 1) C 2 0.00475 1.08096 44. RY*( 2) C 2 0.00193 0.57017 45. RY*( 3) C 2 0.00150 1.78219 46. RY*( 4) C 2 0.00125 1.63667 47. RY*( 5) C 2 0.00041 1.87183 48. RY*( 6) C 2 0.00021 2.32788 49. RY*( 7) C 2 0.00022 1.39334 50. RY*( 8) C 2 0.00010 2.38801 51. RY*( 9) C 2 0.00010 2.08260 52. RY*( 10) C 2 0.00005 2.35973 53. RY*( 11) C 2 0.00001 2.26852 54. RY*( 12) C 2 0.00001 2.69099 55. RY*( 13) C 2 0.00000 1.95561 56. RY*( 14) C 2 0.00000 1.95240 57. RY*( 15) C 2 0.00000 1.72244 58. RY*( 16) C 2 0.00000 2.30453 59. RY*( 17) C 2 0.00000 0.35003 60. RY*( 18) C 2 0.00000 3.24973 61. RY*( 19) C 2 0.00000 2.75461 62. RY*( 20) C 2 0.00000 3.35606 63. RY*( 21) C 2 0.00000 1.55811 64. RY*( 22) C 2 0.00000 19.24099 65. RY*( 1) C 3 0.00469 1.27337 66. RY*( 2) C 3 0.00352 0.98644 67. RY*( 3) C 3 0.00112 1.77518 68. RY*( 4) C 3 0.00064 1.29175 69. RY*( 5) C 3 0.00014 3.22384 70. RY*( 6) C 3 0.00007 2.87550 71. RY*( 7) C 3 0.00005 2.89006 72. RY*( 8) C 3 0.00002 1.67668 73. RY*( 9) C 3 0.00003 1.36946 74. RY*( 10) C 3 0.00000 2.33062 75. RY*( 11) C 3 0.00000 0.35326 76. RY*( 12) C 3 0.00000 2.51037 77. RY*( 13) C 3 0.00000 2.74687 78. RY*( 14) C 3 0.00000 1.96717 79. RY*( 15) C 3 0.00000 18.90252 80. RY*( 16) C 3 0.00000 2.53155 81. RY*( 17) C 3 0.00000 0.70798 82. RY*( 18) C 3 0.00000 3.36073 83. RY*( 19) C 3 0.00000 2.90131 84. RY*( 20) C 3 0.00000 2.40946 85. RY*( 21) C 3 0.00001 2.46811 86. RY*( 22) C 3 0.00000 2.78118 87. RY*( 1) C 4 0.00177 1.67790 88. RY*( 2) C 4 0.00084 0.44430 89. RY*( 3) C 4 0.00046 1.31380 90. RY*( 4) C 4 0.00012 1.61564 91. RY*( 5) C 4 0.00002 2.87059 92. RY*( 6) C 4 0.00000 2.70542 93. RY*( 7) C 4 0.00000 15.49112 94. RY*( 8) C 4 0.00001 3.73993 95. RY*( 9) C 4 0.00000 2.75652 96. RY*( 10) C 4 0.00000 0.38765 97. RY*( 11) C 4 0.00001 0.62929 98. RY*( 12) C 4 0.00000 2.38625 99. RY*( 13) C 4 0.00000 2.76834 100. RY*( 14) C 4 0.00000 1.55831 101. RY*( 15) C 4 0.00000 2.77157 102. RY*( 16) C 4 0.00000 1.76600 103. RY*( 17) C 4 0.00000 3.74388 104. RY*( 18) C 4 0.00000 2.38983 105. RY*( 19) C 4 0.00000 2.92618 106. RY*( 20) C 4 0.00000 1.28319 107. RY*( 21) C 4 0.00000 3.14681 108. RY*( 22) C 4 0.00000 2.04162 109. RY*( 1) H 5 0.00083 1.79814 110. RY*( 2) H 5 0.00020 1.33700 111. RY*( 3) H 5 0.00017 1.72720 112. RY*( 4) H 5 0.00011 1.27083 113. RY*( 5) H 5 0.00004 2.74922 114. RY*( 1) H 6 0.00093 0.99497 115. RY*( 2) H 6 0.00021 1.82924 116. RY*( 3) H 6 0.00012 2.01260 117. RY*( 4) H 6 0.00007 2.37210 118. RY*( 5) H 6 0.00004 2.75631 119. RY*( 1) C 7 0.00469 1.27337 120. RY*( 2) C 7 0.00352 0.98644 121. RY*( 3) C 7 0.00112 1.77518 122. RY*( 4) C 7 0.00064 1.29175 123. RY*( 5) C 7 0.00014 3.22384 124. RY*( 6) C 7 0.00007 2.87550 125. RY*( 7) C 7 0.00005 2.89006 126. RY*( 8) C 7 0.00002 1.67668 127. RY*( 9) C 7 0.00003 1.36946 128. RY*( 10) C 7 0.00000 2.33062 129. RY*( 11) C 7 0.00000 0.35326 130. RY*( 12) C 7 0.00000 2.51037 131. RY*( 13) C 7 0.00000 2.74687 132. RY*( 14) C 7 0.00000 1.96717 133. RY*( 15) C 7 0.00000 18.90252 134. RY*( 16) C 7 0.00000 2.53155 135. RY*( 17) C 7 0.00000 0.70798 136. RY*( 18) C 7 0.00000 3.36073 137. RY*( 19) C 7 0.00000 2.90131 138. RY*( 20) C 7 0.00000 2.40946 139. RY*( 21) C 7 0.00001 2.46811 140. RY*( 22) C 7 0.00000 2.78118 141. RY*( 1) C 8 0.00177 1.67790 142. RY*( 2) C 8 0.00084 0.44430 143. RY*( 3) C 8 0.00046 1.31380 144. RY*( 4) C 8 0.00012 1.61564 145. RY*( 5) C 8 0.00002 2.87058 146. RY*( 6) C 8 0.00000 2.70542 147. RY*( 7) C 8 0.00000 15.49112 148. RY*( 8) C 8 0.00001 3.73993 149. RY*( 9) C 8 0.00000 2.75652 150. RY*( 10) C 8 0.00000 0.38765 151. RY*( 11) C 8 0.00001 0.62929 152. RY*( 12) C 8 0.00000 2.38625 153. RY*( 13) C 8 0.00000 2.76834 154. RY*( 14) C 8 0.00000 1.55831 155. RY*( 15) C 8 0.00000 2.77157 156. RY*( 16) C 8 0.00000 1.76600 157. RY*( 17) C 8 0.00000 3.74388 158. RY*( 18) C 8 0.00000 2.38983 159. RY*( 19) C 8 0.00000 2.92618 160. RY*( 20) C 8 0.00000 1.28319 161. RY*( 21) C 8 0.00000 3.14681 162. RY*( 22) C 8 0.00000 2.04162 163. RY*( 1) H 9 0.00083 1.79814 164. RY*( 2) H 9 0.00020 1.33700 165. RY*( 3) H 9 0.00017 1.72720 166. RY*( 4) H 9 0.00011 1.27083 167. RY*( 5) H 9 0.00004 2.74922 168. RY*( 1) H 10 0.00093 0.99497 169. RY*( 2) H 10 0.00021 1.82924 170. RY*( 3) H 10 0.00012 2.01260 171. RY*( 4) H 10 0.00007 2.37210 172. RY*( 5) H 10 0.00004 2.75631 173. BD*( 1) C 1 - C 2 0.01901 0.61079 174. BD*( 2) C 1 - C 2 0.14557 0.02390 181(v),185(v) 175. BD*( 1) C 1 - C 7 0.02257 0.52467 176. BD*( 1) C 1 - H 10 0.01955 0.40868 177. BD*( 1) C 2 - C 3 0.02257 0.52467 178. BD*( 1) C 2 - H 6 0.01955 0.40868 179. BD*( 1) C 3 - C 4 0.01654 1.00854 180. BD*( 2) C 3 - C 4 0.02247 0.11244 181. BD*( 3) C 3 - C 4 0.07007 0.10779 182. BD*( 1) C 4 - H 5 0.00532 0.44210 183. BD*( 1) C 7 - C 8 0.01654 1.00854 184. BD*( 2) C 7 - C 8 0.02247 0.11244 185. BD*( 3) C 7 - C 8 0.07007 0.10779 186. BD*( 1) C 8 - H 9 0.00532 0.44210 ------------------------------- Total Lewis 39.46874 ( 98.6718%) Valence non-Lewis 0.47761 ( 1.1940%) Rydberg non-Lewis 0.05366 ( 0.1341%) ------------------------------- Total unit 1 40.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C6H4\BESSELMAN\13-Sep-202 4\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connect ivity\\C6H4 cis-hexene-3-di-1,5-yne\\0,1\C,0,0.,0.,0.\C,0,0.,-1.348296 ,0.\C,0,0.,-2.168485,-1.152601\C,0,0.,-2.901079,-2.106627\H,0,0.,-3.53 5595,-2.959379\H,0,0.,-1.860149,0.956869\C,0,0.,0.820189,-1.152601\C,0 ,0.,1.552783,-2.106627\H,0,0.,2.187299,-2.959379\H,0,0.,0.511853,0.956 869\\Version=ES64L-G16RevC.01\State=1-A1\HF=-230.9565023\RMSD=4.270e-0 9\Dipole=0.,0.,0.0682156\Quadrupole=-4.3815499,0.7891645,3.5923853,0., 0.,0.\PG=C02V [SGV(C6H4)]\\@ The archive entry for this job was punched. EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS. Job cpu time: 0 days 0 hours 0 minutes 19.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 19.9 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Sep 13 11:02:47 2024.