Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/269147/Gau-393501.inp" -scrdir="/scratch/webmo-1704971/269147/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 393502. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 8-Jul-2025 ****************************************** ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=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; ----------------------- C4H8 trans-2-butene C2h ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 4 A6 5 D5 0 H 2 B8 1 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.50989 B2 1.32929 B3 1.50989 B4 1.09093 B5 1.09346 B6 1.09346 B7 1.08866 B8 1.08866 B9 1.09093 B10 1.09346 B11 1.09346 A1 125.0335 A2 125.0335 A3 111.27668 A4 111.6615 A5 111.6615 A6 116.52796 A7 116.52796 A8 111.27668 A9 111.6615 A10 111.6615 D1 180. D2 180. D3 -60.09047 D4 60.09047 D5 0. D6 180. D7 180. D8 -60.09047 D9 60.09047 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.509892 3 6 0 1.088442 0.000000 2.272976 4 6 0 1.088442 0.000000 3.782868 5 1 0 2.105016 0.000000 4.178737 6 1 0 0.581710 0.880895 4.186490 7 1 0 0.581710 -0.880895 4.186490 8 1 0 2.062482 0.000000 1.786744 9 1 0 -0.974040 0.000000 1.996124 10 1 0 -1.016574 0.000000 -0.395869 11 1 0 0.506732 0.880895 -0.403622 12 1 0 0.506732 -0.880895 -0.403622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509892 0.000000 3 C 2.520144 1.329287 0.000000 4 C 3.936343 2.520144 1.509892 0.000000 5 H 4.678989 3.399092 2.159942 1.090933 0.000000 6 H 4.317530 2.877245 2.166631 1.093464 1.759687 7 H 4.317530 2.877245 2.166631 1.093464 1.759687 8 H 2.728788 2.080980 1.088658 2.221095 2.392371 9 H 2.221095 1.088658 2.080980 2.728788 3.774173 10 H 1.090933 2.159942 3.399092 4.678989 5.538172 11 H 1.093464 2.166631 2.877245 4.317530 4.932393 12 H 1.093464 2.166631 2.877245 4.317530 4.932393 6 7 8 9 10 6 H 0.000000 7 H 1.761790 0.000000 8 H 2.954225 2.954225 0.000000 9 H 2.827373 2.827373 3.043732 0.000000 10 H 4.932393 4.932393 3.774173 2.392371 0.000000 11 H 4.590724 4.917179 2.827373 2.954225 1.759687 12 H 4.917179 4.590724 2.827373 2.954225 1.759687 11 12 11 H 0.000000 12 H 1.761790 0.000000 Stoichiometry C4H8 Framework group C2H[SGH(C4H4),X(H4)] Deg. of freedom 10 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544221 1.891434 -0.000000 2 6 0 -0.544221 0.381542 0.000000 3 6 0 0.544221 -0.381542 -0.000000 4 6 0 0.544221 -1.891434 -0.000000 5 1 0 1.560795 -2.287303 0.000000 6 1 0 0.037489 -2.295056 0.880895 7 1 0 0.037489 -2.295056 -0.880895 8 1 0 1.518261 0.104690 -0.000000 9 1 0 -1.518261 -0.104690 -0.000000 10 1 0 -1.560795 2.287303 0.000000 11 1 0 -0.037489 2.295056 0.880895 12 1 0 -0.037489 2.295056 -0.880895 --------------------------------------------------------------------- Rotational constants (GHZ): 34.8595366 3.6971738 3.4869469 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 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 **** 8 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 **** 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 **** 11 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 **** 12 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 58 symmetry adapted cartesian basis functions of AG symmetry. There are 24 symmetry adapted cartesian basis functions of BG symmetry. There are 24 symmetry adapted cartesian basis functions of AU symmetry. There are 58 symmetry adapted cartesian basis functions of BU symmetry. There are 54 symmetry adapted basis functions of AG symmetry. There are 24 symmetry adapted basis functions of BG symmetry. There are 24 symmetry adapted basis functions of AU symmetry. There are 54 symmetry adapted basis functions of BU symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.5481178585 Hartrees. NAtoms= 12 NActive= 12 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= 156 RedAO= T EigKep= 3.21D-05 NBF= 54 24 24 54 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 54 24 24 54 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 (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BG) (AG) (BU) (BU) (AU) (AG) (AU) (BG) (BU) (AG) (BU) (BG) (BU) (AG) (AU) (BU) (AU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (BG) (AU) (AG) (AG) (AU) (BU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (AG) (BU) (AG) (BG) (AG) (AU) (AG) (BG) (BU) (AG) (BG) (AU) (BU) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=94212277. 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) = -157.272200540 A.U. after 10 cycles NFock= 10 Conv=0.11D-08 -V/T= 2.0050 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (AG) (BU) (AU) (AU) (AG) (BG) (BU) (AG) (BU) (BG) (BU) (AG) (AU) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (BG) (AU) (AG) (AU) (AG) (BU) (BG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (AU) (BU) (AG) (BG) (AG) (AU) (AG) (BG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (AG) (AU) (BU) (BG) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.16448 -10.16360 -10.16219 -10.16218 -0.79704 Alpha occ. eigenvalues -- -0.72699 -0.64575 -0.54593 -0.44401 -0.44353 Alpha occ. eigenvalues -- -0.41861 -0.40373 -0.37787 -0.36246 -0.33838 Alpha occ. eigenvalues -- -0.24401 Alpha virt. eigenvalues -- -0.00263 0.01057 0.01938 0.02922 0.04798 Alpha virt. eigenvalues -- 0.04851 0.06391 0.07325 0.08184 0.08217 Alpha virt. eigenvalues -- 0.10032 0.12010 0.12158 0.12427 0.14408 Alpha virt. eigenvalues -- 0.15779 0.16599 0.18096 0.19558 0.21149 Alpha virt. eigenvalues -- 0.21217 0.23043 0.23335 0.24183 0.24814 Alpha virt. eigenvalues -- 0.26300 0.31460 0.36547 0.39592 0.41097 Alpha virt. eigenvalues -- 0.41839 0.42415 0.47657 0.50234 0.51885 Alpha virt. eigenvalues -- 0.53027 0.53031 0.55629 0.57392 0.58183 Alpha virt. eigenvalues -- 0.59955 0.61127 0.62888 0.64266 0.64405 Alpha virt. eigenvalues -- 0.66113 0.68910 0.71171 0.72678 0.74907 Alpha virt. eigenvalues -- 0.75718 0.79145 0.81058 0.87976 0.92437 Alpha virt. eigenvalues -- 0.94823 1.00765 1.01271 1.03355 1.06405 Alpha virt. eigenvalues -- 1.07331 1.07661 1.14198 1.24708 1.26223 Alpha virt. eigenvalues -- 1.26286 1.27009 1.31021 1.39761 1.46463 Alpha virt. eigenvalues -- 1.46578 1.47026 1.48463 1.56239 1.67012 Alpha virt. eigenvalues -- 1.73589 1.78540 1.81873 1.88769 1.90259 Alpha virt. eigenvalues -- 1.91854 1.94301 2.07084 2.16595 2.19005 Alpha virt. eigenvalues -- 2.21744 2.22364 2.26479 2.32055 2.33804 Alpha virt. eigenvalues -- 2.34018 2.35550 2.38920 2.48346 2.50871 Alpha virt. eigenvalues -- 2.58089 2.62573 2.64399 2.65808 2.66580 Alpha virt. eigenvalues -- 2.72047 2.79695 2.82522 2.83799 2.88621 Alpha virt. eigenvalues -- 2.94145 3.04546 3.10420 3.18613 3.19601 Alpha virt. eigenvalues -- 3.22778 3.25106 3.25168 3.25183 3.34429 Alpha virt. eigenvalues -- 3.37216 3.44950 3.48325 3.52326 3.53090 Alpha virt. eigenvalues -- 3.53651 3.54753 3.56758 3.58980 3.71382 Alpha virt. eigenvalues -- 3.73645 3.75868 3.88286 3.95491 4.21274 Alpha virt. eigenvalues -- 4.21357 4.24287 4.27827 4.38869 4.49592 Alpha virt. eigenvalues -- 4.92184 23.71744 23.97714 24.06164 24.22858 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (AG)--O (BU)--O (AG)--O Eigenvalues -- -10.16448 -10.16360 -10.16219 -10.16218 -0.79704 1 1 C 1S 0.02204 0.03874 0.39748 0.39619 -0.04581 2 2S 0.01808 0.03177 0.32691 0.32589 -0.07069 3 2PX 0.00015 -0.00024 0.00005 -0.00007 0.00279 4 2PY -0.00034 -0.00022 -0.00010 -0.00008 -0.02175 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00143 0.00226 0.01476 0.01436 0.18209 7 3PX -0.00073 0.00122 -0.00015 0.00029 0.00392 8 3PY 0.00043 -0.00021 -0.00007 0.00029 -0.03537 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00437 0.00204 -0.00335 -0.00665 0.08771 11 4PX -0.00043 0.00250 0.00001 -0.00047 0.00009 12 4PY -0.00106 0.00016 0.00049 0.00192 -0.00703 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.01237 -0.01829 -0.00801 -0.02790 0.06378 15 5PX -0.00033 -0.00135 0.00010 -0.00080 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0.00000 0.00000 0.00000 0.00044 156 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 156 4PZ 0.00100 Gross orbital populations: 1 1 1 C 1S 1.10315 2 2S 0.88540 3 2PX 0.22503 4 2PY 0.21193 5 2PZ 0.22325 6 3S 0.74537 7 3PX 0.49118 8 3PY 0.49688 9 3PZ 0.49452 10 4S 0.45174 11 4PX 0.31682 12 4PY 0.25280 13 4PZ 0.31264 14 5S 0.24364 15 5PX 0.01824 16 5PY -0.00496 17 5PZ 0.01148 18 6D 0 0.00251 19 6D+1 0.00213 20 6D-1 0.00234 21 6D+2 0.00331 22 6D-2 0.00206 23 7D 0 0.00433 24 7D+1 0.00126 25 7D-1 0.02053 26 7D+2 0.00692 27 7D-2 0.01130 28 2 C 1S 1.10328 29 2S 0.88534 30 2PX 0.24412 31 2PY 0.22648 32 2PZ 0.17727 33 3S 0.77168 34 3PX 0.50693 35 3PY 0.51353 36 3PZ 0.42218 37 4S 0.41565 38 4PX 0.19160 39 4PY 0.17378 40 4PZ 0.34868 41 5S -0.15935 42 5PX 0.03297 43 5PY -0.06684 44 5PZ 0.02904 45 6D 0 0.00153 46 6D+1 0.00126 47 6D-1 0.00152 48 6D+2 0.00482 49 6D-2 0.00587 50 7D 0 0.00271 51 7D+1 0.00601 52 7D-1 0.01988 53 7D+2 0.02368 54 7D-2 0.02312 55 3 C 1S 1.10328 56 2S 0.88534 57 2PX 0.24412 58 2PY 0.22648 59 2PZ 0.17727 60 3S 0.77168 61 3PX 0.50693 62 3PY 0.51353 63 3PZ 0.42218 64 4S 0.41565 65 4PX 0.19160 66 4PY 0.17378 67 4PZ 0.34868 68 5S -0.15935 69 5PX 0.03297 70 5PY -0.06684 71 5PZ 0.02904 72 6D 0 0.00153 73 6D+1 0.00126 74 6D-1 0.00152 75 6D+2 0.00482 76 6D-2 0.00587 77 7D 0 0.00271 78 7D+1 0.00601 79 7D-1 0.01988 80 7D+2 0.02368 81 7D-2 0.02312 82 4 C 1S 1.10315 83 2S 0.88540 84 2PX 0.22503 85 2PY 0.21193 86 2PZ 0.22325 87 3S 0.74537 88 3PX 0.49118 89 3PY 0.49688 90 3PZ 0.49452 91 4S 0.45174 92 4PX 0.31682 93 4PY 0.25280 94 4PZ 0.31264 95 5S 0.24364 96 5PX 0.01824 97 5PY -0.00496 98 5PZ 0.01148 99 6D 0 0.00251 100 6D+1 0.00213 101 6D-1 0.00234 102 6D+2 0.00331 103 6D-2 0.00206 104 7D 0 0.00433 105 7D+1 0.00126 106 7D-1 0.02053 107 7D+2 0.00692 108 7D-2 0.01130 109 5 H 1S 0.28055 110 2S 0.49698 111 3S 0.08356 112 4PX 0.01338 113 4PY 0.00631 114 4PZ 0.00525 115 6 H 1S 0.27830 116 2S 0.49448 117 3S 0.07375 118 4PX 0.00713 119 4PY 0.00603 120 4PZ 0.01127 121 7 H 1S 0.27830 122 2S 0.49448 123 3S 0.07375 124 4PX 0.00713 125 4PY 0.00603 126 4PZ 0.01127 127 8 H 1S 0.28076 128 2S 0.52623 129 3S 0.09573 130 4PX 0.01408 131 4PY 0.00664 132 4PZ 0.00599 133 9 H 1S 0.28076 134 2S 0.52623 135 3S 0.09573 136 4PX 0.01408 137 4PY 0.00664 138 4PZ 0.00599 139 10 H 1S 0.28055 140 2S 0.49698 141 3S 0.08356 142 4PX 0.01338 143 4PY 0.00631 144 4PZ 0.00525 145 11 H 1S 0.27830 146 2S 0.49448 147 3S 0.07375 148 4PX 0.00713 149 4PY 0.00603 150 4PZ 0.01127 151 12 H 1S 0.27830 152 2S 0.49448 153 3S 0.07375 154 4PX 0.00713 155 4PY 0.00603 156 4PZ 0.01127 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.205530 0.155238 0.043275 -0.081177 0.002163 -0.000594 2 C 0.155238 4.873166 0.643575 0.043275 0.020564 -0.026566 3 C 0.043275 0.643575 4.873166 0.155238 -0.035678 -0.045497 4 C -0.081177 0.043275 0.155238 5.205530 0.390409 0.432338 5 H 0.002163 0.020564 -0.035678 0.390409 0.575809 -0.028810 6 H -0.000594 -0.026566 -0.045497 0.432338 -0.028810 0.570717 7 H -0.000594 -0.026566 -0.045497 0.432338 -0.028810 -0.037049 8 H -0.004450 -0.052619 0.403370 -0.038638 -0.009578 0.004565 9 H -0.038638 0.403370 -0.052619 -0.004450 -0.000056 0.001747 10 H 0.390409 -0.035678 0.020564 0.002163 0.000008 0.000006 11 H 0.432338 -0.045497 -0.026566 -0.000594 0.000006 0.000238 12 H 0.432338 -0.045497 -0.026566 -0.000594 0.000006 -0.000130 7 8 9 10 11 12 1 C -0.000594 -0.004450 -0.038638 0.390409 0.432338 0.432338 2 C -0.026566 -0.052619 0.403370 -0.035678 -0.045497 -0.045497 3 C -0.045497 0.403370 -0.052619 0.020564 -0.026566 -0.026566 4 C 0.432338 -0.038638 -0.004450 0.002163 -0.000594 -0.000594 5 H -0.028810 -0.009578 -0.000056 0.000008 0.000006 0.000006 6 H -0.037049 0.004565 0.001747 0.000006 0.000238 -0.000130 7 H 0.570717 0.004565 0.001747 0.000006 -0.000130 0.000238 8 H 0.004565 0.609972 0.008806 -0.000056 0.001747 0.001747 9 H 0.001747 0.008806 0.609972 -0.009578 0.004565 0.004565 10 H 0.000006 -0.000056 -0.009578 0.575809 -0.028810 -0.028810 11 H -0.000130 0.001747 0.004565 -0.028810 0.570717 -0.037049 12 H 0.000238 0.001747 0.004565 -0.028810 -0.037049 0.570717 Mulliken charges: 1 1 C -0.535838 2 C 0.093235 3 C 0.093235 4 C -0.535838 5 H 0.113966 6 H 0.129035 7 H 0.129035 8 H 0.070568 9 H 0.070568 10 H 0.113966 11 H 0.129035 12 H 0.129035 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.163803 2 C 0.163803 3 C 0.163803 4 C -0.163803 Electronic spatial extent (au): = 402.1851 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.7351 YY= -26.1007 ZZ= -28.3364 XY= -0.1986 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9890 YY= 0.6234 ZZ= -1.6123 XY= -0.1986 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -0.0000 XYY= 0.0000 XXY= -0.0000 XXZ= -0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -104.3877 YYYY= -422.2897 ZZZZ= -47.2733 XXXY= 51.9443 XXXZ= -0.0000 YYYX= 55.7886 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -85.1592 XXZZ= -28.0215 YYZZ= -73.8988 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 20.7048 N-N= 1.155481178585D+02 E-N=-5.949385911809D+02 KE= 1.564823768346D+02 Symmetry AG KE= 7.694841023359D+01 Symmetry BG KE= 1.955176842429D+00 Symmetry AU KE= 4.168499975115D+00 Symmetry BU KE= 7.341028978346D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -10.164484 15.951371 2 (BU)--O -10.163598 15.956478 3 (AG)--O -10.162185 15.954969 4 (BU)--O -10.162177 15.955329 5 (AG)--O -0.797039 1.470234 6 (BU)--O -0.726988 1.358953 7 (AG)--O -0.645745 1.463887 8 (BU)--O -0.545928 1.179940 9 (BU)--O -0.444008 1.171784 10 (AG)--O -0.443535 1.094631 11 (AU)--O -0.418611 0.935593 12 (BG)--O -0.403727 0.977588 13 (BU)--O -0.377874 1.082662 14 (AG)--O -0.362456 1.331386 15 (AG)--O -0.338379 1.207729 16 (AU)--O -0.244014 1.148657 17 (BG)--V -0.002630 0.953919 18 (AG)--V 0.010571 0.292863 19 (BU)--V 0.019380 0.315045 20 (BU)--V 0.029223 0.281086 21 (AU)--V 0.047978 0.226235 22 (AG)--V 0.048515 0.287362 23 (AG)--V 0.063912 0.247932 24 (BG)--V 0.073252 0.242612 25 (BU)--V 0.081838 0.256825 26 (AG)--V 0.082174 0.303854 27 (BU)--V 0.100324 0.283417 28 (BG)--V 0.120097 0.596785 29 (AU)--V 0.121582 0.272738 30 (BU)--V 0.124273 0.372869 31 (AG)--V 0.144077 0.431692 32 (AU)--V 0.157789 0.688370 33 (AG)--V 0.165994 0.384109 34 (BU)--V 0.180964 0.807778 35 (AG)--V 0.195579 0.598462 36 (BU)--V 0.211487 0.614382 37 (BG)--V 0.212167 0.826119 38 (BU)--V 0.230432 0.724354 39 (AG)--V 0.233348 0.839050 40 (BU)--V 0.241827 0.857721 41 (AG)--V 0.248143 0.868020 42 (BU)--V 0.262997 1.413735 43 (AG)--V 0.314603 1.021145 44 (BU)--V 0.365467 1.095763 45 (BU)--V 0.395924 0.936846 46 (AG)--V 0.410974 0.876226 47 (BG)--V 0.418390 0.846206 48 (AU)--V 0.424150 0.881040 49 (AG)--V 0.476572 1.150194 50 (BU)--V 0.502339 1.169894 51 (BG)--V 0.518854 1.053802 52 (AG)--V 0.530265 1.435558 53 (BU)--V 0.530310 1.439795 54 (AU)--V 0.556294 1.626557 55 (AU)--V 0.573921 1.341252 56 (AG)--V 0.581829 1.727977 57 (BG)--V 0.599554 1.766337 58 (BU)--V 0.611269 1.619500 59 (AG)--V 0.628883 1.935951 60 (BU)--V 0.642661 1.671420 61 (BG)--V 0.644047 1.559456 62 (BU)--V 0.661127 1.817863 63 (AG)--V 0.689096 1.568175 64 (AU)--V 0.711713 1.294918 65 (BU)--V 0.726783 1.892730 66 (AG)--V 0.749074 2.025461 67 (AU)--V 0.757176 1.447545 68 (AG)--V 0.791449 1.968506 69 (BU)--V 0.810577 2.233454 70 (AG)--V 0.879764 1.715525 71 (BU)--V 0.924370 1.827844 72 (AG)--V 0.948228 1.531605 73 (BU)--V 1.007645 1.652123 74 (AG)--V 1.012708 1.758483 75 (BG)--V 1.033547 1.548468 76 (BU)--V 1.064055 1.754003 77 (BG)--V 1.073306 1.689254 78 (AU)--V 1.076613 1.681072 79 (AG)--V 1.141976 1.739747 80 (AU)--V 1.247078 1.842373 81 (AG)--V 1.262229 2.422347 82 (BU)--V 1.262863 2.060106 83 (BG)--V 1.270090 1.882152 84 (BU)--V 1.310212 2.397046 85 (AG)--V 1.397611 2.229677 86 (AU)--V 1.464626 2.097761 87 (BU)--V 1.465782 3.231649 88 (BG)--V 1.470259 2.102624 89 (BU)--V 1.484632 2.531606 90 (AG)--V 1.562390 2.452538 91 (BG)--V 1.670117 2.306031 92 (AU)--V 1.735886 2.508785 93 (BU)--V 1.785400 2.541527 94 (AG)--V 1.818730 2.704993 95 (BG)--V 1.887687 2.633774 96 (AU)--V 1.902592 2.671432 97 (AG)--V 1.918543 2.602704 98 (BU)--V 1.943007 2.567251 99 (BU)--V 2.070843 2.995741 100 (AG)--V 2.165945 3.634117 101 (AU)--V 2.190049 3.902338 102 (BG)--V 2.217442 3.680624 103 (BU)--V 2.223640 4.005101 104 (AG)--V 2.264789 3.646733 105 (BG)--V 2.320549 3.434314 106 (AG)--V 2.338036 4.210217 107 (BU)--V 2.340182 4.345658 108 (AU)--V 2.355497 3.044447 109 (BU)--V 2.389203 4.057445 110 (AG)--V 2.483455 3.367353 111 (BU)--V 2.508710 3.534886 112 (BU)--V 2.580891 4.127429 113 (AG)--V 2.625732 3.979664 114 (AU)--V 2.643988 3.957714 115 (BG)--V 2.658081 3.961278 116 (BU)--V 2.665802 3.944024 117 (AG)--V 2.720465 4.130384 118 (AG)--V 2.796945 4.204787 119 (AU)--V 2.825225 6.169274 120 (BU)--V 2.837994 4.444379 121 (AG)--V 2.886205 4.649974 122 (BG)--V 2.941451 6.026007 123 (AG)--V 3.045459 5.486680 124 (AU)--V 3.104202 5.350953 125 (AG)--V 3.186131 5.551005 126 (BG)--V 3.196006 5.404732 127 (BU)--V 3.227783 5.778552 128 (AU)--V 3.251063 5.428436 129 (BG)--V 3.251682 5.636557 130 (AG)--V 3.251834 5.829658 131 (BU)--V 3.344291 6.525196 132 (AU)--V 3.372157 5.038062 133 (BU)--V 3.449496 5.600295 134 (AG)--V 3.483246 5.786976 135 (AG)--V 3.523259 6.075461 136 (AU)--V 3.530901 5.177598 137 (BU)--V 3.536505 5.548582 138 (BG)--V 3.547529 5.198760 139 (BU)--V 3.567583 5.955716 140 (AG)--V 3.589803 5.740264 141 (BG)--V 3.713822 5.458440 142 (AG)--V 3.736446 6.086439 143 (BU)--V 3.758676 5.688728 144 (BU)--V 3.882863 5.918874 145 (AG)--V 3.954909 6.115794 146 (AU)--V 4.212738 6.208487 147 (BG)--V 4.213569 6.203147 148 (BU)--V 4.242873 6.310439 149 (AG)--V 4.278267 6.419224 150 (BU)--V 4.388686 6.792368 151 (AG)--V 4.495922 7.006684 152 (BU)--V 4.921836 7.665395 153 (AG)--V 23.717440 60.259594 154 (BU)--V 23.977140 60.334455 155 (AG)--V 24.061635 60.413276 156 (BU)--V 24.228582 60.475469 Total kinetic energy from orbitals= 1.564823768346D+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: C4H8 trans-2-butene C2h Storage needed: 73752 in NPA, 97983 in NBO ( 104856760 available) GSVD: LWork= 9552 too small for GESVD, short by 19260 words or 19260 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99934 -10.02098 2 C 1 S Val( 2S) 1.08926 -0.24790 3 C 1 S Ryd( 3S) 0.00165 0.64988 4 C 1 S Ryd( 4S) 0.00013 0.69730 5 C 1 S Ryd( 5S) 0.00000 23.30379 6 C 1 px Val( 2p) 1.21173 -0.08893 7 C 1 px Ryd( 4p) 0.00357 0.56574 8 C 1 px Ryd( 3p) 0.00009 0.29015 9 C 1 px Ryd( 5p) 0.00003 3.22284 10 C 1 py Val( 2p) 1.08617 -0.08580 11 C 1 py Ryd( 4p) 0.00120 0.49027 12 C 1 py Ryd( 3p) 0.00028 0.29356 13 C 1 py Ryd( 5p) 0.00011 3.17971 14 C 1 pz Val( 2p) 1.21045 -0.09079 15 C 1 pz Ryd( 4p) 0.00072 0.50091 16 C 1 pz Ryd( 3p) 0.00002 0.26146 17 C 1 pz Ryd( 5p) 0.00008 3.07667 18 C 1 dxy Ryd( 3d) 0.00049 1.82288 19 C 1 dxy Ryd( 4d) 0.00012 2.75755 20 C 1 dxz Ryd( 3d) 0.00095 1.81497 21 C 1 dxz Ryd( 4d) 0.00006 2.78209 22 C 1 dyz Ryd( 3d) 0.00090 1.75061 23 C 1 dyz Ryd( 4d) 0.00000 2.66948 24 C 1 dx2y2 Ryd( 3d) 0.00130 2.03622 25 C 1 dx2y2 Ryd( 4d) 0.00005 3.01013 26 C 1 dz2 Ryd( 3d) 0.00108 1.91449 27 C 1 dz2 Ryd( 4d) 0.00006 2.90582 28 C 2 S Cor( 1S) 1.99905 -10.02010 29 C 2 S Val( 2S) 0.96519 -0.17254 30 C 2 S Ryd( 3S) 0.00275 0.69601 31 C 2 S Ryd( 4S) 0.00036 0.85827 32 C 2 S Ryd( 5S) 0.00000 22.51609 33 C 2 px Val( 2p) 1.15105 -0.04600 34 C 2 px Ryd( 4p) 0.00312 0.71558 35 C 2 px Ryd( 3p) 0.00031 0.35582 36 C 2 px Ryd( 5p) 0.00018 3.44759 37 C 2 py Val( 2p) 1.04805 -0.04049 38 C 2 py Ryd( 4p) 0.00494 0.80844 39 C 2 py Ryd( 3p) 0.00046 0.52457 40 C 2 py Ryd( 5p) 0.00014 3.30438 41 C 2 pz Val( 2p) 1.00831 -0.09779 42 C 2 pz Ryd( 4p) 0.00226 0.49940 43 C 2 pz Ryd( 3p) 0.00029 0.43947 44 C 2 pz Ryd( 5p) 0.00005 2.67477 45 C 2 dxy Ryd( 3d) 0.00105 2.36339 46 C 2 dxy Ryd( 4d) 0.00050 3.11443 47 C 2 dxz Ryd( 3d) 0.00027 1.83307 48 C 2 dxz Ryd( 4d) 0.00004 2.50038 49 C 2 dyz Ryd( 3d) 0.00020 1.89097 50 C 2 dyz Ryd( 4d) 0.00013 2.56830 51 C 2 dx2y2 Ryd( 3d) 0.00066 2.23349 52 C 2 dx2y2 Ryd( 4d) 0.00046 3.05117 53 C 2 dz2 Ryd( 3d) 0.00098 2.11668 54 C 2 dz2 Ryd( 4d) 0.00018 2.78685 55 C 3 S Cor( 1S) 1.99905 -10.02010 56 C 3 S Val( 2S) 0.96519 -0.17254 57 C 3 S Ryd( 3S) 0.00275 0.69601 58 C 3 S Ryd( 4S) 0.00036 0.85827 59 C 3 S Ryd( 5S) 0.00000 22.51609 60 C 3 px Val( 2p) 1.15105 -0.04600 61 C 3 px Ryd( 4p) 0.00312 0.71558 62 C 3 px Ryd( 3p) 0.00031 0.35582 63 C 3 px Ryd( 5p) 0.00018 3.44759 64 C 3 py Val( 2p) 1.04805 -0.04049 65 C 3 py Ryd( 4p) 0.00494 0.80844 66 C 3 py Ryd( 3p) 0.00046 0.52457 67 C 3 py Ryd( 5p) 0.00014 3.30438 68 C 3 pz Val( 2p) 1.00831 -0.09779 69 C 3 pz Ryd( 4p) 0.00226 0.49940 70 C 3 pz Ryd( 3p) 0.00029 0.43947 71 C 3 pz Ryd( 5p) 0.00005 2.67477 72 C 3 dxy Ryd( 3d) 0.00105 2.36339 73 C 3 dxy Ryd( 4d) 0.00050 3.11443 74 C 3 dxz Ryd( 3d) 0.00027 1.83307 75 C 3 dxz Ryd( 4d) 0.00004 2.50038 76 C 3 dyz Ryd( 3d) 0.00020 1.89097 77 C 3 dyz Ryd( 4d) 0.00013 2.56830 78 C 3 dx2y2 Ryd( 3d) 0.00066 2.23349 79 C 3 dx2y2 Ryd( 4d) 0.00046 3.05117 80 C 3 dz2 Ryd( 3d) 0.00098 2.11668 81 C 3 dz2 Ryd( 4d) 0.00018 2.78685 82 C 4 S Cor( 1S) 1.99934 -10.02098 83 C 4 S Val( 2S) 1.08926 -0.24790 84 C 4 S Ryd( 3S) 0.00165 0.64988 85 C 4 S Ryd( 4S) 0.00013 0.69730 86 C 4 S Ryd( 5S) 0.00000 23.30379 87 C 4 px Val( 2p) 1.21173 -0.08893 88 C 4 px Ryd( 4p) 0.00357 0.56574 89 C 4 px Ryd( 3p) 0.00009 0.29015 90 C 4 px Ryd( 5p) 0.00003 3.22284 91 C 4 py Val( 2p) 1.08617 -0.08580 92 C 4 py Ryd( 4p) 0.00120 0.49027 93 C 4 py Ryd( 3p) 0.00028 0.29356 94 C 4 py Ryd( 5p) 0.00011 3.17971 95 C 4 pz Val( 2p) 1.21045 -0.09079 96 C 4 pz Ryd( 4p) 0.00072 0.50091 97 C 4 pz Ryd( 3p) 0.00002 0.26146 98 C 4 pz Ryd( 5p) 0.00008 3.07667 99 C 4 dxy Ryd( 3d) 0.00049 1.82288 100 C 4 dxy Ryd( 4d) 0.00012 2.75755 101 C 4 dxz Ryd( 3d) 0.00095 1.81497 102 C 4 dxz Ryd( 4d) 0.00006 2.78209 103 C 4 dyz Ryd( 3d) 0.00090 1.75061 104 C 4 dyz Ryd( 4d) 0.00000 2.66948 105 C 4 dx2y2 Ryd( 3d) 0.00130 2.03622 106 C 4 dx2y2 Ryd( 4d) 0.00005 3.01013 107 C 4 dz2 Ryd( 3d) 0.00108 1.91449 108 C 4 dz2 Ryd( 4d) 0.00006 2.90582 109 H 5 S Val( 1S) 0.79613 0.03698 110 H 5 S Ryd( 2S) 0.00063 0.61299 111 H 5 S Ryd( 3S) 0.00009 2.17301 112 H 5 px Ryd( 2p) 0.00020 2.69074 113 H 5 py Ryd( 2p) 0.00013 2.23255 114 H 5 pz Ryd( 2p) 0.00009 1.91283 115 H 6 S Val( 1S) 0.79045 0.03662 116 H 6 S Ryd( 2S) 0.00093 0.62392 117 H 6 S Ryd( 3S) 0.00010 2.16345 118 H 6 px Ryd( 2p) 0.00013 2.13345 119 H 6 py Ryd( 2p) 0.00015 2.16210 120 H 6 pz Ryd( 2p) 0.00020 2.50838 121 H 7 S Val( 1S) 0.79045 0.03662 122 H 7 S Ryd( 2S) 0.00093 0.62392 123 H 7 S Ryd( 3S) 0.00010 2.16345 124 H 7 px Ryd( 2p) 0.00013 2.13345 125 H 7 py Ryd( 2p) 0.00015 2.16210 126 H 7 pz Ryd( 2p) 0.00020 2.50838 127 H 8 S Val( 1S) 0.81610 0.04620 128 H 8 S Ryd( 2S) 0.00103 0.87031 129 H 8 S Ryd( 3S) 0.00012 2.02415 130 H 8 px Ryd( 2p) 0.00033 2.75877 131 H 8 py Ryd( 2p) 0.00023 2.55283 132 H 8 pz Ryd( 2p) 0.00018 1.92111 133 H 9 S Val( 1S) 0.81610 0.04620 134 H 9 S Ryd( 2S) 0.00103 0.87031 135 H 9 S Ryd( 3S) 0.00012 2.02415 136 H 9 px Ryd( 2p) 0.00033 2.75877 137 H 9 py Ryd( 2p) 0.00023 2.55283 138 H 9 pz Ryd( 2p) 0.00018 1.92111 139 H 10 S Val( 1S) 0.79613 0.03698 140 H 10 S Ryd( 2S) 0.00063 0.61299 141 H 10 S Ryd( 3S) 0.00009 2.17301 142 H 10 px Ryd( 2p) 0.00020 2.69074 143 H 10 py Ryd( 2p) 0.00013 2.23255 144 H 10 pz Ryd( 2p) 0.00009 1.91283 145 H 11 S Val( 1S) 0.79045 0.03662 146 H 11 S Ryd( 2S) 0.00093 0.62392 147 H 11 S Ryd( 3S) 0.00010 2.16345 148 H 11 px Ryd( 2p) 0.00013 2.13345 149 H 11 py Ryd( 2p) 0.00015 2.16210 150 H 11 pz Ryd( 2p) 0.00020 2.50838 151 H 12 S Val( 1S) 0.79045 0.03662 152 H 12 S Ryd( 2S) 0.00093 0.62392 153 H 12 S Ryd( 3S) 0.00010 2.16345 154 H 12 px Ryd( 2p) 0.00013 2.13345 155 H 12 py Ryd( 2p) 0.00015 2.16210 156 H 12 pz Ryd( 2p) 0.00020 2.50838 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 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.60984 1.99934 4.59761 0.01289 6.60984 C 2 -0.19100 1.99905 4.17260 0.01935 6.19100 C 3 -0.19100 1.99905 4.17260 0.01935 6.19100 C 4 -0.60984 1.99934 4.59761 0.01289 6.60984 H 5 0.20274 0.00000 0.79613 0.00114 0.79726 H 6 0.20804 0.00000 0.79045 0.00151 0.79196 H 7 0.20804 0.00000 0.79045 0.00151 0.79196 H 8 0.18202 0.00000 0.81610 0.00189 0.81798 H 9 0.18202 0.00000 0.81610 0.00189 0.81798 H 10 0.20274 0.00000 0.79613 0.00114 0.79726 H 11 0.20804 0.00000 0.79045 0.00151 0.79196 H 12 0.20804 0.00000 0.79045 0.00151 0.79196 ======================================================================= * Total * 0.00000 7.99679 23.92664 0.07657 32.00000 Natural Population -------------------------------------------------------- Core 7.99679 ( 99.9599% of 8) Valence 23.92664 ( 99.6943% of 24) Natural Minimal Basis 31.92343 ( 99.7607% of 32) Natural Rydberg Basis 0.07657 ( 0.2393% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.09)2p( 3.51)4p( 0.01) C 2 [core]2S( 0.97)2p( 3.21)4p( 0.01) C 3 [core]2S( 0.97)2p( 3.21)4p( 0.01) C 4 [core]2S( 1.09)2p( 3.51)4p( 0.01) H 5 1S( 0.80) H 6 1S( 0.79) H 7 1S( 0.79) H 8 1S( 0.82) H 9 1S( 0.82) H 10 1S( 0.80) H 11 1S( 0.79) H 12 1S( 0.79) 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 31.78110 0.21890 4 12 0 0 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 7.99679 ( 99.960% of 8) Valence Lewis 23.78430 ( 99.101% of 24) ================== ============================ Total Lewis 31.78110 ( 99.316% of 32) ----------------------------------------------------- Valence non-Lewis 0.17284 ( 0.540% of 32) Rydberg non-Lewis 0.04607 ( 0.144% of 32) ================== ============================ Total non-Lewis 0.21890 ( 0.684% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98569) BD ( 1) C 1 - C 2 ( 50.35%) 0.7095* C 1 s( 30.47%)p 2.28( 69.44%)d 0.00( 0.09%) -0.0003 -0.5513 -0.0280 -0.0035 0.0001 0.0025 -0.0072 0.0021 0.0006 0.8330 -0.0176 -0.0129 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0013 0.0009 -0.0000 0.0000 -0.0000 -0.0000 0.0255 -0.0001 0.0149 0.0001 ( 49.65%) 0.7047* C 2 s( 32.94%)p 2.03( 66.98%)d 0.00( 0.08%) 0.0002 -0.5738 0.0131 0.0040 0.0003 0.0044 -0.0240 0.0038 -0.0016 -0.8178 0.0122 0.0132 0.0056 0.0000 0.0000 0.0000 0.0000 -0.0052 0.0028 0.0000 0.0000 0.0000 0.0000 0.0165 0.0050 0.0198 -0.0083 2. (1.99079) BD ( 1) C 1 - H 10 ( 60.11%) 0.7753* C 1 s( 23.04%)p 3.34( 76.86%)d 0.00( 0.09%) -0.0001 0.4800 -0.0061 -0.0007 -0.0001 -0.8163 -0.0132 -0.0037 0.0001 0.3193 -0.0084 0.0044 -0.0006 -0.0000 0.0000 0.0000 -0.0000 -0.0154 -0.0012 -0.0000 -0.0000 -0.0000 0.0000 0.0205 0.0017 -0.0158 0.0006 ( 39.89%) 0.6316* H 10 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 0.0001 0.0134 -0.0060 0.0000 3. (1.98176) BD ( 1) C 1 - H 11 ( 60.39%) 0.7771* C 1 s( 23.28%)p 3.29( 76.63%)d 0.00( 0.08%) -0.0000 0.4824 -0.0106 -0.0011 0.0001 0.4075 0.0066 0.0007 -0.0005 0.3172 -0.0123 0.0020 -0.0008 0.7067 0.0071 0.0020 0.0016 0.0069 0.0012 0.0194 0.0011 0.0144 0.0009 0.0021 0.0015 0.0141 0.0020 ( 39.61%) 0.6293* H 11 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0014 -0.0000 -0.0068 -0.0060 -0.0125 4. (1.98176) BD ( 1) C 1 - H 12 ( 60.39%) 0.7771* C 1 s( 23.28%)p 3.29( 76.63%)d 0.00( 0.08%) -0.0000 0.4824 -0.0106 -0.0011 0.0001 0.4075 0.0066 0.0007 -0.0005 0.3172 -0.0123 0.0020 -0.0008 -0.7067 -0.0071 -0.0020 -0.0016 0.0069 0.0012 -0.0194 -0.0011 -0.0144 -0.0009 0.0021 0.0015 0.0141 0.0020 ( 39.61%) 0.6293* H 12 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0014 -0.0000 -0.0068 -0.0060 0.0125 5. (1.98661) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 39.90%)p 1.50( 59.98%)d 0.00( 0.12%) 0.0001 0.6313 -0.0219 0.0050 0.0003 0.6371 -0.0191 -0.0089 0.0046 -0.4391 0.0233 0.0053 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0228 -0.0043 0.0000 0.0000 0.0000 0.0000 0.0114 -0.0001 -0.0222 0.0058 ( 50.00%) 0.7071* C 3 s( 39.90%)p 1.50( 59.98%)d 0.00( 0.12%) 0.0001 0.6313 -0.0219 0.0050 0.0003 -0.6371 0.0191 0.0089 -0.0046 0.4391 -0.0233 -0.0053 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0228 -0.0043 0.0000 0.0000 0.0000 0.0000 0.0114 -0.0001 -0.0222 0.0058 6. (1.96809) BD ( 2) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0331 0.0168 0.0058 0.0000 0.0000 0.0164 0.0045 -0.0124 -0.0018 0.0000 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0331 0.0168 0.0058 0.0000 0.0000 -0.0164 -0.0045 0.0124 0.0018 0.0000 0.0000 0.0000 0.0000 7. (1.97481) BD ( 1) C 2 - H 9 ( 59.26%) 0.7698* C 2 s( 27.22%)p 2.67( 72.72%)d 0.00( 0.06%) 0.0003 -0.5207 -0.0325 0.0011 0.0000 0.7686 0.0054 0.0007 -0.0008 0.3691 0.0125 -0.0013 -0.0024 0.0000 0.0000 0.0000 0.0000 -0.0183 -0.0050 0.0000 0.0000 0.0000 0.0000 -0.0095 -0.0055 0.0094 0.0022 ( 40.74%) 0.6382* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0029 -0.0005 -0.0176 -0.0128 0.0000 8. (1.98569) BD ( 1) C 3 - C 4 ( 49.65%) 0.7047* C 3 s( 32.94%)p 2.03( 66.98%)d 0.00( 0.08%) -0.0002 0.5738 -0.0131 -0.0040 -0.0003 0.0044 -0.0240 0.0038 -0.0016 -0.8178 0.0122 0.0132 0.0056 0.0000 0.0000 0.0000 0.0000 0.0052 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0165 -0.0050 -0.0198 0.0083 ( 50.35%) 0.7095* C 4 s( 30.47%)p 2.28( 69.44%)d 0.00( 0.09%) 0.0003 0.5513 0.0280 0.0035 -0.0001 0.0025 -0.0072 0.0021 0.0006 0.8330 -0.0176 -0.0129 -0.0002 0.0000 0.0000 0.0000 -0.0000 0.0013 -0.0009 -0.0000 0.0000 -0.0000 0.0000 -0.0255 0.0001 -0.0149 -0.0001 9. (1.97481) BD ( 1) C 3 - H 8 ( 59.26%) 0.7698* C 3 s( 27.22%)p 2.67( 72.72%)d 0.00( 0.06%) -0.0003 0.5207 0.0325 -0.0011 -0.0000 0.7686 0.0054 0.0007 -0.0008 0.3691 0.0125 -0.0013 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0183 0.0050 0.0000 0.0000 0.0000 0.0000 0.0095 0.0055 -0.0094 -0.0022 ( 40.74%) 0.6382* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0029 0.0005 -0.0176 -0.0128 0.0000 10. (1.99079) BD ( 1) C 4 - H 5 ( 60.11%) 0.7753* C 4 s( 23.04%)p 3.34( 76.86%)d 0.00( 0.09%) -0.0001 0.4800 -0.0061 -0.0007 -0.0001 0.8163 0.0132 0.0037 -0.0001 -0.3193 0.0084 -0.0044 0.0006 -0.0000 0.0000 0.0000 -0.0000 -0.0154 -0.0012 -0.0000 0.0000 -0.0000 0.0000 0.0205 0.0017 -0.0158 0.0006 ( 39.89%) 0.6316* H 5 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 0.0001 -0.0134 0.0060 0.0000 11. (1.98176) BD ( 1) C 4 - H 6 ( 60.39%) 0.7771* C 4 s( 23.28%)p 3.29( 76.63%)d 0.00( 0.08%) -0.0000 0.4824 -0.0106 -0.0011 0.0001 -0.4075 -0.0066 -0.0007 0.0005 -0.3172 0.0123 -0.0020 0.0008 0.7067 0.0071 0.0020 0.0016 0.0069 0.0012 -0.0194 -0.0011 -0.0144 -0.0009 0.0021 0.0015 0.0141 0.0020 ( 39.61%) 0.6293* H 6 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0014 -0.0000 0.0068 0.0060 -0.0125 12. (1.98176) BD ( 1) C 4 - H 7 ( 60.39%) 0.7771* C 4 s( 23.28%)p 3.29( 76.63%)d 0.00( 0.08%) -0.0000 0.4824 -0.0106 -0.0011 0.0001 -0.4075 -0.0066 -0.0007 0.0005 -0.3172 0.0123 -0.0020 0.0008 -0.7067 -0.0071 -0.0020 -0.0016 0.0069 0.0012 0.0194 0.0011 0.0144 0.0009 0.0021 0.0015 0.0141 0.0020 ( 39.61%) 0.6293* H 7 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0014 -0.0000 0.0068 0.0060 0.0125 13. (1.99934) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99905) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0003 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 -0.0000 0.0000 -0.0000 0.0000 15. (1.99905) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0003 -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 -0.0000 0.0000 -0.0000 0.0000 16. (1.99934) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 17. (0.00378) RY*( 1) C 1 s( 4.88%)p18.95( 92.46%)d 0.55( 2.66%) 0.0000 0.0039 0.2208 0.0026 -0.0051 0.0172 -0.9268 0.0445 0.0382 0.0087 0.2350 0.0788 -0.0198 0.0000 0.0000 0.0000 0.0000 -0.0423 -0.1425 0.0000 -0.0000 0.0000 0.0000 -0.0249 0.0265 0.0066 -0.0559 18. (0.00125) RY*( 2) C 1 s( 0.00%)p 1.00( 56.77%)d 0.76( 43.23%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0167 0.7110 -0.0614 0.2413 0.0000 -0.0000 -0.1248 0.2206 0.6055 -0.0371 0.0000 -0.0000 0.0000 -0.0000 19. (0.00080) RY*( 3) C 1 s( 49.89%)p 0.65( 32.34%)d 0.36( 17.76%) 0.0000 0.0010 0.6677 -0.2295 0.0200 -0.0019 0.2524 -0.1630 -0.0662 0.0209 0.3450 -0.0228 -0.3298 0.0000 0.0000 0.0000 0.0000 -0.0227 -0.0568 0.0000 0.0000 0.0000 0.0000 0.2168 -0.1866 0.2340 -0.1933 20. (0.00034) RY*( 4) C 1 s( 20.92%)p 2.27( 47.49%)d 1.51( 31.59%) 0.0000 0.0063 -0.0929 0.4470 0.0264 0.0115 0.0557 0.2385 -0.1260 0.0088 0.5144 -0.3288 -0.1617 -0.0000 -0.0000 0.0000 -0.0000 -0.4232 0.2776 -0.0000 -0.0000 -0.0000 0.0000 0.0695 -0.0213 -0.1846 0.1428 21. (0.00018) RY*( 5) C 1 s( 0.52%)p99.99( 53.69%)d88.65( 45.79%) 0.0000 -0.0010 -0.0086 0.0648 -0.0299 -0.0100 0.1591 -0.2625 0.2289 0.0343 0.5882 0.1493 0.1441 -0.0000 0.0000 0.0000 0.0000 0.3771 -0.0594 0.0000 -0.0000 0.0000 0.0000 -0.4935 0.2040 -0.1431 0.0807 22. (0.00003) RY*( 6) C 1 s( 19.50%)p 2.05( 40.01%)d 2.08( 40.50%) 23. (0.00000) RY*( 7) C 1 s( 99.75%)p 0.00( 0.20%)d 0.00( 0.05%) 24. (0.00000) RY*( 8) C 1 s( 57.93%)p 0.45( 25.95%)d 0.28( 16.12%) 25. (0.00000) RY*( 9) C 1 s( 10.62%)p 7.83( 83.20%)d 0.58( 6.17%) 26. (0.00001) RY*(10) C 1 s( 5.05%)p16.72( 84.42%)d 2.09( 10.53%) 27. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 28. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 29. (0.00000) RY*(13) C 1 s( 2.44%)p39.87( 97.39%)d 0.07( 0.17%) 30. (0.00000) RY*(14) C 1 s( 3.69%)p 3.99( 14.74%)d22.08( 81.56%) 31. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 2.72%)d35.78( 97.28%) 32. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 7.49%)d12.35( 92.51%) 33. (0.00001) RY*(17) C 1 s( 0.00%)p 1.00( 33.22%)d 2.01( 66.78%) 34. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 35. (0.00000) RY*(19) C 1 s( 7.48%)p 3.02( 22.56%)d 9.36( 69.96%) 36. (0.00000) RY*(20) C 1 s( 2.01%)p 0.89( 1.79%)d47.87( 96.20%) 37. (0.00000) RY*(21) C 1 s( 9.86%)p 0.30( 2.97%)d 8.84( 87.17%) 38. (0.00000) RY*(22) C 1 s( 5.37%)p 0.20( 1.10%)d17.42( 93.53%) 39. (0.00656) RY*( 1) C 2 s( 10.27%)p 7.72( 79.26%)d 1.02( 10.47%) -0.0000 0.0067 0.3194 0.0234 0.0103 0.0313 -0.4485 0.1388 -0.0551 0.0092 -0.7506 0.0585 0.0364 -0.0000 -0.0000 -0.0000 -0.0000 0.0057 0.2010 -0.0000 -0.0000 -0.0000 -0.0000 -0.0018 0.2301 0.0756 -0.0745 40. (0.00161) RY*( 2) C 2 s( 0.00%)p 1.00( 88.76%)d 0.13( 11.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0335 0.9338 -0.0546 0.1073 0.0000 0.0000 -0.0088 0.1210 -0.1595 -0.2688 0.0000 0.0000 0.0000 0.0000 41. (0.00151) RY*( 3) C 2 s( 6.26%)p14.52( 90.85%)d 0.46( 2.89%) -0.0000 0.0001 0.2249 -0.1085 -0.0155 0.0245 0.7936 -0.1267 -0.1759 -0.0267 -0.4416 -0.0702 0.1743 0.0000 0.0000 0.0000 0.0000 -0.0314 -0.0750 0.0000 0.0000 0.0000 0.0000 0.1109 -0.0745 -0.0358 0.0562 42. (0.00085) RY*( 4) C 2 s( 46.88%)p 0.59( 27.84%)d 0.54( 25.28%) -0.0000 0.0116 0.6021 0.3252 -0.0180 0.0181 0.1222 0.1289 -0.3074 0.0109 0.3801 -0.0458 -0.0731 0.0000 0.0000 0.0000 0.0000 -0.0702 0.4144 0.0000 0.0000 0.0000 0.0000 -0.1100 0.0012 0.1611 -0.1952 43. (0.00045) RY*( 5) C 2 s( 29.20%)p 1.91( 55.92%)d 0.51( 14.87%) 0.0000 -0.0006 -0.0200 0.5395 -0.0237 -0.0103 0.0597 -0.3633 0.0238 0.0109 -0.0850 0.5989 -0.2389 0.0000 0.0000 0.0000 0.0000 -0.2058 -0.2623 0.0000 0.0000 0.0000 0.0000 0.0932 0.1085 0.0302 -0.1274 44. (0.00028) RY*( 6) C 2 s( 34.36%)p 0.78( 26.82%)d 1.13( 38.81%) 0.0000 0.0002 -0.3441 0.4743 0.0161 -0.0077 0.1893 0.0261 0.1296 -0.0221 -0.1251 -0.4436 0.0439 0.0000 0.0000 0.0000 0.0000 -0.0301 0.0681 0.0000 0.0000 0.0000 0.0000 -0.4498 0.4184 0.0617 -0.0365 45. (0.00010) RY*( 7) C 2 s( 13.03%)p 2.10( 27.43%)d 4.57( 59.54%) 0.0000 -0.0105 -0.0621 0.3533 0.0394 -0.0190 -0.1807 0.0602 -0.1875 0.0153 -0.0074 -0.4044 0.1967 0.0000 0.0000 0.0000 0.0000 -0.4379 -0.0906 0.0000 0.0000 0.0000 0.0000 0.5622 -0.1395 -0.2323 0.0765 46. (0.00008) RY*( 8) C 2 s( 16.79%)p 2.17( 36.47%)d 2.78( 46.74%) 47. (0.00005) RY*( 9) C 2 s( 0.00%)p 1.00( 2.37%)d41.17( 97.63%) 48. (0.00002) RY*(10) C 2 s( 12.83%)p 1.29( 16.57%)d 5.50( 70.60%) 49. (0.00002) RY*(11) C 2 s( 9.29%)p 2.09( 19.39%)d 7.68( 71.33%) 50. (0.00000) RY*(12) C 2 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 51. (0.00000) RY*(13) C 2 s( 0.45%)p99.99( 70.91%)d63.43( 28.64%) 52. (0.00000) RY*(14) C 2 s( 98.24%)p 0.01( 0.68%)d 0.01( 1.08%) 53. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 54. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 1.59%)d61.99( 98.41%) 55. (0.00000) RY*(17) C 2 s( 4.96%)p 1.29( 6.37%)d17.89( 88.67%) 56. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 9.62%)d 9.40( 90.38%) 57. (0.00000) RY*(19) C 2 s( 7.63%)p10.94( 83.50%)d 1.16( 8.87%) 58. (0.00000) RY*(20) C 2 s( 5.27%)p10.74( 56.62%)d 7.23( 38.11%) 59. (0.00000) RY*(21) C 2 s( 0.00%)p 1.00( 98.09%)d 0.02( 1.91%) 60. (0.00000) RY*(22) C 2 s( 4.47%)p 0.38( 1.68%)d21.00( 93.85%) 61. (0.00656) RY*( 1) C 3 s( 10.27%)p 7.72( 79.26%)d 1.02( 10.47%) -0.0000 0.0067 0.3194 0.0234 0.0103 -0.0313 0.4485 -0.1388 0.0551 -0.0092 0.7506 -0.0585 -0.0364 0.0000 0.0000 0.0000 0.0000 0.0057 0.2010 0.0000 0.0000 0.0000 0.0000 -0.0018 0.2301 0.0756 -0.0745 62. (0.00161) RY*( 2) C 3 s( 0.00%)p 1.00( 88.76%)d 0.13( 11.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0335 0.9338 -0.0546 0.1073 0.0000 0.0000 0.0088 -0.1210 0.1595 0.2688 0.0000 0.0000 0.0000 0.0000 63. (0.00151) RY*( 3) C 3 s( 6.26%)p14.52( 90.85%)d 0.46( 2.89%) -0.0000 0.0001 0.2249 -0.1085 -0.0155 -0.0245 -0.7936 0.1267 0.1759 0.0267 0.4416 0.0702 -0.1743 -0.0000 -0.0000 -0.0000 -0.0000 -0.0314 -0.0750 -0.0000 -0.0000 -0.0000 -0.0000 0.1109 -0.0745 -0.0358 0.0562 64. (0.00085) RY*( 4) C 3 s( 46.88%)p 0.59( 27.84%)d 0.54( 25.28%) 0.0000 0.0116 0.6021 0.3252 -0.0180 -0.0181 -0.1222 -0.1289 0.3074 -0.0109 -0.3801 0.0458 0.0731 0.0000 0.0000 0.0000 0.0000 -0.0702 0.4144 0.0000 0.0000 0.0000 0.0000 -0.1100 0.0012 0.1611 -0.1952 65. (0.00045) RY*( 5) C 3 s( 29.20%)p 1.91( 55.92%)d 0.51( 14.87%) 0.0000 -0.0006 -0.0200 0.5395 -0.0237 0.0103 -0.0597 0.3633 -0.0238 -0.0109 0.0850 -0.5989 0.2389 -0.0000 -0.0000 -0.0000 -0.0000 -0.2058 -0.2623 -0.0000 -0.0000 -0.0000 -0.0000 0.0932 0.1085 0.0302 -0.1274 66. (0.00028) RY*( 6) C 3 s( 34.36%)p 0.78( 26.82%)d 1.13( 38.81%) -0.0000 0.0002 -0.3441 0.4743 0.0161 0.0077 -0.1893 -0.0261 -0.1296 0.0221 0.1251 0.4436 -0.0439 0.0000 0.0000 0.0000 0.0000 -0.0301 0.0681 0.0000 0.0000 0.0000 0.0000 -0.4498 0.4184 0.0617 -0.0365 67. (0.00010) RY*( 7) C 3 s( 13.03%)p 2.10( 27.43%)d 4.57( 59.54%) 0.0000 -0.0105 -0.0621 0.3533 0.0394 0.0190 0.1807 -0.0602 0.1875 -0.0153 0.0074 0.4044 -0.1967 0.0000 0.0000 0.0000 0.0000 -0.4379 -0.0906 0.0000 0.0000 0.0000 0.0000 0.5622 -0.1395 -0.2323 0.0765 68. (0.00008) RY*( 8) C 3 s( 16.79%)p 2.17( 36.47%)d 2.78( 46.74%) 69. (0.00005) RY*( 9) C 3 s( 0.00%)p 1.00( 2.37%)d41.17( 97.63%) 70. (0.00002) RY*(10) C 3 s( 12.83%)p 1.29( 16.57%)d 5.50( 70.60%) 71. (0.00002) RY*(11) C 3 s( 9.29%)p 2.09( 19.39%)d 7.68( 71.33%) 72. (0.00000) RY*(12) C 3 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 73. (0.00000) RY*(13) C 3 s( 0.45%)p99.99( 70.91%)d63.43( 28.64%) 74. (0.00000) RY*(14) C 3 s( 98.24%)p 0.01( 0.68%)d 0.01( 1.08%) 75. (0.00000) RY*(15) C 3 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 76. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 1.59%)d61.99( 98.41%) 77. (0.00000) RY*(17) C 3 s( 4.96%)p 1.29( 6.37%)d17.89( 88.67%) 78. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 9.62%)d 9.40( 90.38%) 79. (0.00000) RY*(19) C 3 s( 7.63%)p10.94( 83.50%)d 1.16( 8.87%) 80. (0.00000) RY*(20) C 3 s( 5.27%)p10.74( 56.62%)d 7.23( 38.11%) 81. (0.00000) RY*(21) C 3 s( 0.00%)p 1.00( 98.09%)d 0.02( 1.91%) 82. (0.00000) RY*(22) C 3 s( 4.47%)p 0.38( 1.68%)d21.00( 93.85%) 83. (0.00378) RY*( 1) C 4 s( 4.88%)p18.95( 92.46%)d 0.55( 2.66%) -0.0000 0.0039 0.2208 0.0026 -0.0051 -0.0172 0.9268 -0.0445 -0.0382 -0.0087 -0.2350 -0.0788 0.0198 0.0000 0.0000 0.0000 0.0000 -0.0423 -0.1425 -0.0000 0.0000 -0.0000 0.0000 -0.0249 0.0265 0.0066 -0.0559 84. (0.00125) RY*( 2) C 4 s( 0.00%)p 1.00( 56.77%)d 0.76( 43.23%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0167 0.7110 -0.0614 0.2413 -0.0000 -0.0000 0.1248 -0.2206 -0.6055 0.0371 0.0000 -0.0000 0.0000 -0.0000 85. (0.00080) RY*( 3) C 4 s( 49.89%)p 0.65( 32.34%)d 0.36( 17.76%) 0.0000 0.0010 0.6677 -0.2295 0.0200 0.0019 -0.2524 0.1630 0.0662 -0.0209 -0.3450 0.0228 0.3298 0.0000 0.0000 0.0000 0.0000 -0.0227 -0.0568 -0.0000 -0.0000 -0.0000 -0.0000 0.2168 -0.1866 0.2340 -0.1933 86. (0.00034) RY*( 4) C 4 s( 20.92%)p 2.27( 47.49%)d 1.51( 31.59%) 0.0000 0.0063 -0.0929 0.4470 0.0264 -0.0115 -0.0557 -0.2385 0.1260 -0.0088 -0.5144 0.3288 0.1617 -0.0000 -0.0000 -0.0000 -0.0000 -0.4232 0.2776 0.0000 0.0000 0.0000 0.0000 0.0695 -0.0213 -0.1846 0.1428 87. (0.00018) RY*( 5) C 4 s( 0.52%)p99.99( 53.69%)d88.65( 45.79%) 0.0000 -0.0010 -0.0086 0.0648 -0.0299 0.0100 -0.1591 0.2625 -0.2289 -0.0343 -0.5882 -0.1493 -0.1441 -0.0000 -0.0000 0.0000 -0.0000 0.3771 -0.0594 0.0000 0.0000 0.0000 0.0000 -0.4935 0.2040 -0.1431 0.0807 88. (0.00003) RY*( 6) C 4 s( 19.50%)p 2.05( 40.01%)d 2.08( 40.50%) 89. (0.00000) RY*( 7) C 4 s( 99.75%)p 0.00( 0.20%)d 0.00( 0.05%) 90. (0.00000) RY*( 8) C 4 s( 57.93%)p 0.45( 25.95%)d 0.28( 16.12%) 91. (0.00000) RY*( 9) C 4 s( 10.62%)p 7.83( 83.20%)d 0.58( 6.17%) 92. (0.00001) RY*(10) C 4 s( 5.05%)p16.72( 84.42%)d 2.09( 10.53%) 93. (0.00000) RY*(11) C 4 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 94. (0.00000) RY*(12) C 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 95. (0.00000) RY*(13) C 4 s( 2.44%)p39.87( 97.39%)d 0.07( 0.17%) 96. (0.00000) RY*(14) C 4 s( 3.69%)p 3.99( 14.74%)d22.08( 81.56%) 97. (0.00000) RY*(15) C 4 s( 0.00%)p 1.00( 2.72%)d35.78( 97.28%) 98. (0.00000) RY*(16) C 4 s( 0.00%)p 1.00( 7.49%)d12.35( 92.51%) 99. (0.00001) RY*(17) C 4 s( 0.00%)p 1.00( 33.22%)d 2.01( 66.78%) 100. (0.00000) RY*(18) C 4 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 101. (0.00000) RY*(19) C 4 s( 7.48%)p 3.02( 22.56%)d 9.36( 69.96%) 102. (0.00000) RY*(20) C 4 s( 2.01%)p 0.89( 1.79%)d47.87( 96.20%) 103. (0.00000) RY*(21) C 4 s( 9.86%)p 0.30( 2.97%)d 8.84( 87.17%) 104. (0.00000) RY*(22) C 4 s( 5.37%)p 0.20( 1.10%)d17.42( 93.53%) 105. (0.00067) RY*( 1) H 5 s( 93.64%)p 0.07( 6.36%) -0.0033 0.9677 0.0056 -0.1614 0.1936 0.0000 106. (0.00012) RY*( 2) H 5 s( 43.85%)p 1.28( 56.15%) 0.0008 -0.0747 0.6580 0.3620 0.6560 0.0000 107. (0.00009) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 108. (0.00006) RY*( 4) H 5 s( 56.94%)p 0.76( 43.06%) 109. (0.00001) RY*( 5) H 5 s( 5.58%)p16.91( 94.42%) 110. (0.00098) RY*( 1) H 6 s( 94.54%)p 0.06( 5.46%) -0.0032 0.9723 0.0066 0.0183 0.2312 -0.0292 111. (0.00013) RY*( 2) H 6 s( 52.43%)p 0.91( 47.57%) 0.0029 -0.1199 0.7141 -0.1414 0.5454 0.3978 112. (0.00010) RY*( 3) H 6 s( 3.55%)p27.21( 96.45%) 113. (0.00007) RY*( 4) H 6 s( 45.92%)p 1.18( 54.08%) 114. (0.00003) RY*( 5) H 6 s( 3.59%)p26.84( 96.41%) 115. (0.00098) RY*( 1) H 7 s( 94.54%)p 0.06( 5.46%) -0.0032 0.9723 0.0066 0.0183 0.2312 0.0292 116. (0.00013) RY*( 2) H 7 s( 52.43%)p 0.91( 47.57%) 0.0029 -0.1199 0.7141 -0.1414 0.5454 -0.3978 117. (0.00010) RY*( 3) H 7 s( 3.55%)p27.21( 96.45%) 118. (0.00007) RY*( 4) H 7 s( 45.92%)p 1.18( 54.08%) 119. (0.00003) RY*( 5) H 7 s( 3.59%)p26.84( 96.41%) 120. (0.00106) RY*( 1) H 8 s( 98.59%)p 0.01( 1.41%) -0.0021 0.9929 0.0027 -0.0366 0.1131 0.0000 121. (0.00018) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 122. (0.00012) RY*( 3) H 8 s( 90.57%)p 0.10( 9.43%) 0.0052 -0.0310 0.9512 0.1121 0.2858 0.0000 123. (0.00008) RY*( 4) H 8 s( 4.76%)p20.01( 95.24%) 124. (0.00004) RY*( 5) H 8 s( 6.13%)p15.31( 93.87%) 125. (0.00106) RY*( 1) H 9 s( 98.59%)p 0.01( 1.41%) -0.0021 0.9929 0.0027 0.0366 -0.1131 0.0000 126. (0.00018) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 127. (0.00012) RY*( 3) H 9 s( 90.57%)p 0.10( 9.43%) 0.0052 -0.0310 0.9512 -0.1121 -0.2858 0.0000 128. (0.00008) RY*( 4) H 9 s( 4.76%)p20.01( 95.24%) 129. (0.00004) RY*( 5) H 9 s( 6.13%)p15.31( 93.87%) 130. (0.00067) RY*( 1) H 10 s( 93.64%)p 0.07( 6.36%) -0.0033 0.9677 0.0056 0.1614 -0.1936 0.0000 131. (0.00012) RY*( 2) H 10 s( 43.85%)p 1.28( 56.15%) 0.0008 -0.0747 0.6580 -0.3620 -0.6560 0.0000 132. (0.00009) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 133. (0.00006) RY*( 4) H 10 s( 56.94%)p 0.76( 43.06%) 134. (0.00001) RY*( 5) H 10 s( 5.58%)p16.91( 94.42%) 135. (0.00098) RY*( 1) H 11 s( 94.54%)p 0.06( 5.46%) -0.0032 0.9723 0.0066 -0.0183 -0.2312 -0.0292 136. (0.00013) RY*( 2) H 11 s( 52.43%)p 0.91( 47.57%) 0.0029 -0.1199 0.7141 0.1414 -0.5454 0.3978 137. (0.00010) RY*( 3) H 11 s( 3.55%)p27.21( 96.45%) 138. (0.00007) RY*( 4) H 11 s( 45.92%)p 1.18( 54.08%) 139. (0.00003) RY*( 5) H 11 s( 3.59%)p26.84( 96.41%) 140. (0.00098) RY*( 1) H 12 s( 94.54%)p 0.06( 5.46%) -0.0032 0.9723 0.0066 -0.0183 -0.2312 0.0292 141. (0.00013) RY*( 2) H 12 s( 52.43%)p 0.91( 47.57%) 0.0029 -0.1199 0.7141 0.1414 -0.5454 -0.3978 142. (0.00010) RY*( 3) H 12 s( 3.55%)p27.21( 96.45%) 143. (0.00007) RY*( 4) H 12 s( 45.92%)p 1.18( 54.08%) 144. (0.00003) RY*( 5) H 12 s( 3.59%)p26.84( 96.41%) 145. (0.01035) BD*( 1) C 1 - C 2 ( 49.65%) 0.7047* C 1 s( 30.47%)p 2.28( 69.44%)d 0.00( 0.09%) 0.0003 0.5513 0.0280 0.0035 -0.0001 -0.0025 0.0072 -0.0021 -0.0006 -0.8330 0.0176 0.0129 0.0002 0.0000 0.0000 0.0000 0.0000 0.0013 -0.0009 0.0000 -0.0000 0.0000 0.0000 -0.0255 0.0001 -0.0149 -0.0001 ( 50.35%) -0.7095* C 2 s( 32.94%)p 2.03( 66.98%)d 0.00( 0.08%) -0.0002 0.5738 -0.0131 -0.0040 -0.0003 -0.0044 0.0240 -0.0038 0.0016 0.8178 -0.0122 -0.0132 -0.0056 -0.0000 -0.0000 -0.0000 -0.0000 0.0052 -0.0028 -0.0000 -0.0000 -0.0000 -0.0000 -0.0165 -0.0050 -0.0198 0.0083 146. (0.00355) BD*( 1) C 1 - H 10 ( 39.89%) 0.6316* C 1 s( 23.04%)p 3.34( 76.86%)d 0.00( 0.09%) 0.0001 -0.4800 0.0061 0.0007 0.0001 0.8163 0.0132 0.0037 -0.0001 -0.3193 0.0084 -0.0044 0.0006 0.0000 -0.0000 -0.0000 0.0000 0.0154 0.0012 0.0000 0.0000 0.0000 -0.0000 -0.0205 -0.0017 0.0158 -0.0006 ( 60.11%) -0.7753* H 10 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0001 -0.0001 -0.0134 0.0060 -0.0000 147. (0.00948) BD*( 1) C 1 - H 11 ( 39.61%) 0.6293* C 1 s( 23.28%)p 3.29( 76.63%)d 0.00( 0.08%) 0.0000 -0.4824 0.0106 0.0011 -0.0001 -0.4075 -0.0066 -0.0007 0.0005 -0.3172 0.0123 -0.0020 0.0008 -0.7067 -0.0071 -0.0020 -0.0016 -0.0069 -0.0012 -0.0194 -0.0011 -0.0144 -0.0009 -0.0021 -0.0015 -0.0141 -0.0020 ( 60.39%) -0.7771* H 11 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0014 0.0000 0.0068 0.0060 0.0125 148. (0.00948) BD*( 1) C 1 - H 12 ( 39.61%) 0.6293* C 1 s( 23.28%)p 3.29( 76.63%)d 0.00( 0.08%) 0.0000 -0.4824 0.0106 0.0011 -0.0001 -0.4075 -0.0066 -0.0007 0.0005 -0.3172 0.0123 -0.0020 0.0008 0.7067 0.0071 0.0020 0.0016 -0.0069 -0.0012 0.0194 0.0011 0.0144 0.0009 -0.0021 -0.0015 -0.0141 -0.0020 ( 60.39%) -0.7771* H 12 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0014 0.0000 0.0068 0.0060 -0.0125 149. (0.01476) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 39.90%)p 1.50( 59.98%)d 0.00( 0.12%) 0.0001 0.6313 -0.0219 0.0050 0.0003 0.6371 -0.0191 -0.0089 0.0046 -0.4391 0.0233 0.0053 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0228 -0.0043 0.0000 0.0000 0.0000 0.0000 0.0114 -0.0001 -0.0222 0.0058 ( 50.00%) -0.7071* C 3 s( 39.90%)p 1.50( 59.98%)d 0.00( 0.12%) 0.0001 0.6313 -0.0219 0.0050 0.0003 -0.6371 0.0191 0.0089 -0.0046 0.4391 -0.0233 -0.0053 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0228 -0.0043 0.0000 0.0000 0.0000 0.0000 0.0114 -0.0001 -0.0222 0.0058 150. (0.05170) BD*( 2) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0331 0.0168 0.0058 0.0000 0.0000 0.0164 0.0045 -0.0124 -0.0018 0.0000 0.0000 0.0000 0.0000 ( 50.00%) -0.7071* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0331 0.0168 0.0058 0.0000 0.0000 -0.0164 -0.0045 0.0124 0.0018 0.0000 0.0000 0.0000 0.0000 151. (0.02033) BD*( 1) C 2 - H 9 ( 40.74%) 0.6382* C 2 s( 27.22%)p 2.67( 72.72%)d 0.00( 0.06%) -0.0003 0.5207 0.0325 -0.0011 -0.0000 -0.7686 -0.0054 -0.0007 0.0008 -0.3691 -0.0125 0.0013 0.0024 -0.0000 -0.0000 -0.0000 -0.0000 0.0183 0.0050 -0.0000 -0.0000 -0.0000 -0.0000 0.0095 0.0055 -0.0094 -0.0022 ( 59.26%) -0.7698* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0029 0.0005 0.0176 0.0128 -0.0000 152. (0.01035) BD*( 1) C 3 - C 4 ( 50.35%) 0.7095* C 3 s( 32.94%)p 2.03( 66.98%)d 0.00( 0.08%) -0.0002 0.5738 -0.0131 -0.0040 -0.0003 0.0044 -0.0240 0.0038 -0.0016 -0.8178 0.0122 0.0132 0.0056 0.0000 0.0000 0.0000 0.0000 0.0052 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0165 -0.0050 -0.0198 0.0083 ( 49.65%) -0.7047* C 4 s( 30.47%)p 2.28( 69.44%)d 0.00( 0.09%) 0.0003 0.5513 0.0280 0.0035 -0.0001 0.0025 -0.0072 0.0021 0.0006 0.8330 -0.0176 -0.0129 -0.0002 0.0000 0.0000 0.0000 -0.0000 0.0013 -0.0009 -0.0000 0.0000 -0.0000 0.0000 -0.0255 0.0001 -0.0149 -0.0001 153. (0.02033) BD*( 1) C 3 - H 8 ( 40.74%) 0.6382* C 3 s( 27.22%)p 2.67( 72.72%)d 0.00( 0.06%) 0.0003 -0.5207 -0.0325 0.0011 0.0000 -0.7686 -0.0054 -0.0007 0.0008 -0.3691 -0.0125 0.0013 0.0024 -0.0000 -0.0000 -0.0000 -0.0000 -0.0183 -0.0050 -0.0000 -0.0000 -0.0000 -0.0000 -0.0095 -0.0055 0.0094 0.0022 ( 59.26%) -0.7698* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0029 -0.0005 0.0176 0.0128 -0.0000 154. (0.00355) BD*( 1) C 4 - H 5 ( 39.89%) 0.6316* C 4 s( 23.04%)p 3.34( 76.86%)d 0.00( 0.09%) 0.0001 -0.4800 0.0061 0.0007 0.0001 -0.8163 -0.0132 -0.0037 0.0001 0.3193 -0.0084 0.0044 -0.0006 0.0000 -0.0000 -0.0000 0.0000 0.0154 0.0012 0.0000 -0.0000 0.0000 -0.0000 -0.0205 -0.0017 0.0158 -0.0006 ( 60.11%) -0.7753* H 5 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0001 -0.0001 0.0134 -0.0060 -0.0000 155. (0.00948) BD*( 1) C 4 - H 6 ( 39.61%) 0.6293* C 4 s( 23.28%)p 3.29( 76.63%)d 0.00( 0.08%) 0.0000 -0.4824 0.0106 0.0011 -0.0001 0.4075 0.0066 0.0007 -0.0005 0.3172 -0.0123 0.0020 -0.0008 -0.7067 -0.0071 -0.0020 -0.0016 -0.0069 -0.0012 0.0194 0.0011 0.0144 0.0009 -0.0021 -0.0015 -0.0141 -0.0020 ( 60.39%) -0.7771* H 6 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0014 0.0000 -0.0068 -0.0060 0.0125 156. (0.00948) BD*( 1) C 4 - H 7 ( 39.61%) 0.6293* C 4 s( 23.28%)p 3.29( 76.63%)d 0.00( 0.08%) 0.0000 -0.4824 0.0106 0.0011 -0.0001 0.4075 0.0066 0.0007 -0.0005 0.3172 -0.0123 0.0020 -0.0008 0.7067 0.0071 0.0020 0.0016 -0.0069 -0.0012 -0.0194 -0.0011 -0.0144 -0.0009 -0.0021 -0.0015 -0.0141 -0.0020 ( 60.39%) -0.7771* H 7 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0014 0.0000 -0.0068 -0.0060 -0.0125 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 -- -- -- 90.0 88.7 1.3 3. BD ( 1) C 1 - H 11 36.3 38.5 35.7 36.5 1.4 -- -- -- 4. BD ( 1) C 1 - H 12 143.7 38.5 144.3 36.5 1.4 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 325.0 90.0 326.3 1.3 90.0 146.3 1.3 6. BD ( 2) C 2 - C 3 90.0 325.0 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 270.0 90.0 268.7 1.3 -- -- -- 11. BD ( 1) C 4 - H 6 36.3 218.5 35.7 216.5 1.4 -- -- -- 12. BD ( 1) C 4 - H 7 143.7 218.5 144.3 216.5 1.4 -- -- -- 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 / 61. RY*( 1) C 3 1.61 1.64 0.046 1. BD ( 1) C 1 - C 2 / 63. RY*( 3) C 3 0.67 1.83 0.031 1. BD ( 1) C 1 - C 2 / 64. RY*( 4) C 3 0.62 2.22 0.033 1. BD ( 1) C 1 - C 2 /149. BD*( 1) C 2 - C 3 2.64 1.30 0.052 1. BD ( 1) C 1 - C 2 /152. BD*( 1) C 3 - C 4 4.19 1.04 0.059 2. BD ( 1) C 1 - H 10 / 39. RY*( 1) C 2 0.80 1.52 0.031 2. BD ( 1) C 1 - H 10 /149. BD*( 1) C 2 - C 3 3.60 1.18 0.058 2. BD ( 1) C 1 - H 10 /151. BD*( 1) C 2 - H 9 0.63 0.93 0.022 3. BD ( 1) C 1 - H 11 / 40. RY*( 2) C 2 0.71 1.28 0.027 3. BD ( 1) C 1 - H 11 /150. BD*( 2) C 2 - C 3 3.10 0.56 0.037 3. BD ( 1) C 1 - H 11 /151. BD*( 1) C 2 - H 9 1.40 0.93 0.032 4. BD ( 1) C 1 - H 12 / 40. RY*( 2) C 2 0.71 1.28 0.027 4. BD ( 1) C 1 - H 12 /150. BD*( 2) C 2 - C 3 3.10 0.56 0.037 4. BD ( 1) C 1 - H 12 /151. BD*( 1) C 2 - H 9 1.40 0.93 0.032 5. BD ( 1) C 2 - C 3 / 17. RY*( 1) C 1 1.22 1.42 0.037 5. BD ( 1) C 2 - C 3 / 19. RY*( 3) C 1 0.67 2.18 0.034 5. BD ( 1) C 2 - C 3 / 83. RY*( 1) C 4 1.22 1.42 0.037 5. BD ( 1) C 2 - C 3 / 85. RY*( 3) C 4 0.67 2.18 0.034 5. BD ( 1) C 2 - C 3 /145. BD*( 1) C 1 - C 2 1.89 1.16 0.042 5. BD ( 1) C 2 - C 3 /146. BD*( 1) C 1 - H 10 0.54 1.14 0.022 5. BD ( 1) C 2 - C 3 /151. BD*( 1) C 2 - H 9 1.19 1.18 0.033 5. BD ( 1) C 2 - C 3 /152. BD*( 1) C 3 - C 4 1.89 1.16 0.042 5. BD ( 1) C 2 - C 3 /153. BD*( 1) C 3 - H 8 1.19 1.18 0.033 5. BD ( 1) C 2 - C 3 /154. BD*( 1) C 4 - H 5 0.54 1.14 0.022 6. BD ( 2) C 2 - C 3 / 18. RY*( 2) C 1 0.98 1.19 0.031 6. BD ( 2) C 2 - C 3 / 84. RY*( 2) C 4 0.98 1.19 0.031 6. BD ( 2) C 2 - C 3 /147. BD*( 1) C 1 - H 11 2.48 0.66 0.036 6. BD ( 2) C 2 - C 3 /148. BD*( 1) C 1 - H 12 2.48 0.66 0.036 6. BD ( 2) C 2 - C 3 /155. BD*( 1) C 4 - H 6 2.48 0.66 0.036 6. BD ( 2) C 2 - C 3 /156. BD*( 1) C 4 - H 7 2.48 0.66 0.036 7. BD ( 1) C 2 - H 9 / 17. RY*( 1) C 1 0.84 1.18 0.028 7. BD ( 1) C 2 - H 9 / 61. RY*( 1) C 3 2.13 1.52 0.051 7. BD ( 1) C 2 - H 9 / 63. RY*( 3) C 3 0.83 1.71 0.034 7. BD ( 1) C 2 - H 9 /146. BD*( 1) C 1 - H 10 0.67 0.90 0.022 7. BD ( 1) C 2 - H 9 /147. BD*( 1) C 1 - H 11 0.68 0.90 0.022 7. BD ( 1) C 2 - H 9 /148. BD*( 1) C 1 - H 12 0.68 0.90 0.022 7. BD ( 1) C 2 - H 9 /149. BD*( 1) C 2 - C 3 1.24 1.18 0.034 7. BD ( 1) C 2 - H 9 /153. BD*( 1) C 3 - H 8 5.49 0.94 0.064 8. BD ( 1) C 3 - C 4 / 39. RY*( 1) C 2 1.61 1.64 0.046 8. BD ( 1) C 3 - C 4 / 41. RY*( 3) C 2 0.67 1.83 0.031 8. BD ( 1) C 3 - C 4 / 42. RY*( 4) C 2 0.62 2.22 0.033 8. BD ( 1) C 3 - C 4 /145. BD*( 1) C 1 - C 2 4.19 1.04 0.059 8. BD ( 1) C 3 - C 4 /149. BD*( 1) C 2 - C 3 2.64 1.30 0.052 9. BD ( 1) C 3 - H 8 / 39. RY*( 1) C 2 2.13 1.52 0.051 9. BD ( 1) C 3 - H 8 / 41. RY*( 3) C 2 0.83 1.71 0.034 9. BD ( 1) C 3 - H 8 / 83. RY*( 1) C 4 0.84 1.18 0.028 9. BD ( 1) C 3 - H 8 /149. BD*( 1) C 2 - C 3 1.24 1.18 0.034 9. BD ( 1) C 3 - H 8 /151. BD*( 1) C 2 - H 9 5.49 0.94 0.064 9. BD ( 1) C 3 - H 8 /154. BD*( 1) C 4 - H 5 0.67 0.90 0.022 9. BD ( 1) C 3 - H 8 /155. BD*( 1) C 4 - H 6 0.68 0.90 0.022 9. BD ( 1) C 3 - H 8 /156. BD*( 1) C 4 - H 7 0.68 0.90 0.022 10. BD ( 1) C 4 - H 5 / 61. RY*( 1) C 3 0.80 1.52 0.031 10. BD ( 1) C 4 - H 5 /149. BD*( 1) C 2 - C 3 3.60 1.18 0.058 10. BD ( 1) C 4 - H 5 /153. BD*( 1) C 3 - H 8 0.63 0.93 0.022 11. BD ( 1) C 4 - H 6 / 62. RY*( 2) C 3 0.71 1.28 0.027 11. BD ( 1) C 4 - H 6 /150. BD*( 2) C 2 - C 3 3.10 0.56 0.037 11. BD ( 1) C 4 - H 6 /153. BD*( 1) C 3 - H 8 1.40 0.93 0.032 12. BD ( 1) C 4 - H 7 / 62. RY*( 2) C 3 0.71 1.28 0.027 12. BD ( 1) C 4 - H 7 /150. BD*( 2) C 2 - C 3 3.10 0.56 0.037 12. BD ( 1) C 4 - H 7 /153. BD*( 1) C 3 - H 8 1.40 0.93 0.032 13. CR ( 1) C 1 /149. BD*( 1) C 2 - C 3 0.58 10.70 0.071 14. CR ( 1) C 2 / 63. RY*( 3) C 3 2.68 11.23 0.155 14. CR ( 1) C 2 /149. BD*( 1) C 2 - C 3 0.96 10.70 0.091 14. CR ( 1) C 2 /152. BD*( 1) C 3 - C 4 1.10 10.44 0.096 15. CR ( 1) C 3 / 41. RY*( 3) C 2 2.68 11.23 0.155 15. CR ( 1) C 3 /145. BD*( 1) C 1 - C 2 1.10 10.44 0.096 15. CR ( 1) C 3 /149. BD*( 1) C 2 - C 3 0.96 10.70 0.091 16. CR ( 1) C 4 /149. BD*( 1) C 2 - C 3 0.58 10.70 0.071 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H8) 1. BD ( 1) C 1 - C 2 1.98569 -0.62010 152(v),149(g),61(v),63(v) 64(v) 2. BD ( 1) C 1 - H 10 1.99079 -0.49464 149(v),39(v),151(v) 3. BD ( 1) C 1 - H 11 1.98176 -0.49406 150(v),151(v),40(v) 4. BD ( 1) C 1 - H 12 1.98176 -0.49406 150(v),151(v),40(v) 5. BD ( 1) C 2 - C 3 1.98661 -0.73927 145(g),152(g),17(v),83(v) 151(g),153(g),19(v),85(v) 146(v),154(v) 6. BD ( 2) C 2 - C 3 1.96809 -0.26206 147(v),148(v),155(v),156(v) 18(v),84(v) 7. BD ( 1) C 2 - H 9 1.97481 -0.49909 153(v),61(v),149(g),17(v) 63(v),147(v),148(v),146(v) 8. BD ( 1) C 3 - C 4 1.98569 -0.62010 145(v),149(g),39(v),41(v) 42(v) 9. BD ( 1) C 3 - H 8 1.97481 -0.49909 151(v),39(v),149(g),83(v) 41(v),155(v),156(v),154(v) 10. BD ( 1) C 4 - H 5 1.99079 -0.49464 149(v),61(v),153(v) 11. BD ( 1) C 4 - H 6 1.98176 -0.49406 150(v),153(v),62(v) 12. BD ( 1) C 4 - H 7 1.98176 -0.49406 150(v),153(v),62(v) 13. CR ( 1) C 1 1.99934 -10.02087 149(v) 14. CR ( 1) C 2 1.99905 -10.02036 63(v),152(v),149(g) 15. CR ( 1) C 3 1.99905 -10.02036 41(v),145(v),149(g) 16. CR ( 1) C 4 1.99934 -10.02087 149(v) 17. RY*( 1) C 1 0.00378 0.68468 18. RY*( 2) C 1 0.00125 0.93077 19. RY*( 3) C 1 0.00080 1.43816 20. RY*( 4) C 1 0.00034 0.88304 21. RY*( 5) C 1 0.00018 1.06705 22. RY*( 6) C 1 0.00003 0.89420 23. RY*( 7) C 1 0.00000 23.23504 24. RY*( 8) C 1 0.00000 0.98783 25. RY*( 9) C 1 0.00000 2.26805 26. RY*( 10) C 1 0.00001 0.96270 27. RY*( 11) C 1 0.00000 0.25778 28. RY*( 12) C 1 0.00000 2.93435 29. RY*( 13) C 1 0.00000 2.50664 30. RY*( 14) C 1 0.00000 3.05215 31. RY*( 15) C 1 0.00000 1.76457 32. RY*( 16) C 1 0.00000 2.75987 33. RY*( 17) C 1 0.00001 1.48426 34. RY*( 18) C 1 0.00000 2.72221 35. RY*( 19) C 1 0.00000 1.26184 36. RY*( 20) C 1 0.00000 3.25136 37. RY*( 21) C 1 0.00000 1.66168 38. RY*( 22) C 1 0.00000 2.97374 39. RY*( 1) C 2 0.00656 1.02281 40. RY*( 2) C 2 0.00161 0.78845 41. RY*( 3) C 2 0.00151 1.21331 42. RY*( 4) C 2 0.00085 1.60358 43. RY*( 5) C 2 0.00045 1.36634 44. RY*( 6) C 2 0.00028 1.06166 45. RY*( 7) C 2 0.00010 1.98952 46. RY*( 8) C 2 0.00008 1.95766 47. RY*( 9) C 2 0.00005 1.15550 48. RY*( 10) C 2 0.00002 2.56247 49. RY*( 11) C 2 0.00002 1.87160 50. RY*( 12) C 2 0.00000 2.72549 51. RY*( 13) C 2 0.00000 2.32838 52. RY*( 14) C 2 0.00000 22.20765 53. RY*( 15) C 2 0.00000 1.82331 54. RY*( 16) C 2 0.00000 2.39621 55. RY*( 17) C 2 0.00000 2.83828 56. RY*( 18) C 2 0.00000 3.08431 57. RY*( 19) C 2 0.00000 2.34441 58. RY*( 20) C 2 0.00000 1.08130 59. RY*( 21) C 2 0.00000 0.43525 60. RY*( 22) C 2 0.00000 3.42246 61. RY*( 1) C 3 0.00656 1.02281 62. RY*( 2) C 3 0.00161 0.78845 63. RY*( 3) C 3 0.00151 1.21331 64. RY*( 4) C 3 0.00085 1.60358 65. RY*( 5) C 3 0.00045 1.36634 66. RY*( 6) C 3 0.00028 1.06166 67. RY*( 7) C 3 0.00010 1.98952 68. RY*( 8) C 3 0.00008 1.95766 69. RY*( 9) C 3 0.00005 1.15550 70. RY*( 10) C 3 0.00002 2.56247 71. RY*( 11) C 3 0.00002 1.87160 72. RY*( 12) C 3 0.00000 2.72549 73. RY*( 13) C 3 0.00000 2.32838 74. RY*( 14) C 3 0.00000 22.20765 75. RY*( 15) C 3 0.00000 1.82331 76. RY*( 16) C 3 0.00000 2.39621 77. RY*( 17) C 3 0.00000 2.83828 78. RY*( 18) C 3 0.00000 3.08431 79. RY*( 19) C 3 0.00000 2.34441 80. RY*( 20) C 3 0.00000 1.08130 81. RY*( 21) C 3 0.00000 0.43525 82. RY*( 22) C 3 0.00000 3.42246 83. RY*( 1) C 4 0.00378 0.68468 84. RY*( 2) C 4 0.00125 0.93077 85. RY*( 3) C 4 0.00080 1.43816 86. RY*( 4) C 4 0.00034 0.88304 87. RY*( 5) C 4 0.00018 1.06705 88. RY*( 6) C 4 0.00003 0.89420 89. RY*( 7) C 4 0.00000 23.23504 90. RY*( 8) C 4 0.00000 0.98783 91. RY*( 9) C 4 0.00000 2.26805 92. RY*( 10) C 4 0.00001 0.96270 93. RY*( 11) C 4 0.00000 0.25778 94. RY*( 12) C 4 0.00000 2.93435 95. RY*( 13) C 4 0.00000 2.50664 96. RY*( 14) C 4 0.00000 3.05215 97. RY*( 15) C 4 0.00000 1.76457 98. RY*( 16) C 4 0.00000 2.75987 99. RY*( 17) C 4 0.00001 1.48426 100. RY*( 18) C 4 0.00000 2.72221 101. RY*( 19) C 4 0.00000 1.26184 102. RY*( 20) C 4 0.00000 3.25136 103. RY*( 21) C 4 0.00000 1.66168 104. RY*( 22) C 4 0.00000 2.97374 105. RY*( 1) H 5 0.00067 0.79647 106. RY*( 2) H 5 0.00012 2.10330 107. RY*( 3) H 5 0.00009 1.91283 108. RY*( 4) H 5 0.00006 2.15949 109. RY*( 5) H 5 0.00001 2.64904 110. RY*( 1) H 6 0.00098 0.73971 111. RY*( 2) H 6 0.00013 2.04356 112. RY*( 3) H 6 0.00010 1.96985 113. RY*( 4) H 6 0.00007 2.14937 114. RY*( 5) H 6 0.00003 2.68708 115. RY*( 1) H 7 0.00098 0.73971 116. RY*( 2) H 7 0.00013 2.04356 117. RY*( 3) H 7 0.00010 1.96985 118. RY*( 4) H 7 0.00007 2.14937 119. RY*( 5) H 7 0.00003 2.68708 120. RY*( 1) H 8 0.00106 0.86448 121. RY*( 2) H 8 0.00018 1.92111 122. RY*( 3) H 8 0.00012 2.16462 123. RY*( 4) H 8 0.00008 2.43286 124. RY*( 5) H 8 0.00004 2.74087 125. RY*( 1) H 9 0.00106 0.86448 126. RY*( 2) H 9 0.00018 1.92111 127. RY*( 3) H 9 0.00012 2.16462 128. RY*( 4) H 9 0.00008 2.43286 129. RY*( 5) H 9 0.00004 2.74087 130. RY*( 1) H 10 0.00067 0.79647 131. RY*( 2) H 10 0.00012 2.10330 132. RY*( 3) H 10 0.00009 1.91283 133. RY*( 4) H 10 0.00006 2.15949 134. RY*( 5) H 10 0.00001 2.64904 135. RY*( 1) H 11 0.00098 0.73971 136. RY*( 2) H 11 0.00013 2.04356 137. RY*( 3) H 11 0.00010 1.96985 138. RY*( 4) H 11 0.00007 2.14937 139. RY*( 5) H 11 0.00003 2.68708 140. RY*( 1) H 12 0.00098 0.73971 141. RY*( 2) H 12 0.00013 2.04356 142. RY*( 3) H 12 0.00010 1.96985 143. RY*( 4) H 12 0.00007 2.14937 144. RY*( 5) H 12 0.00003 2.68708 145. BD*( 1) C 1 - C 2 0.01035 0.42100 146. BD*( 1) C 1 - H 10 0.00355 0.40345 147. BD*( 1) C 1 - H 11 0.00948 0.39882 148. BD*( 1) C 1 - H 12 0.00948 0.39882 149. BD*( 1) C 2 - C 3 0.01476 0.68158 150. BD*( 2) C 2 - C 3 0.05170 0.06218 151. BD*( 1) C 2 - H 9 0.02033 0.43636 152. BD*( 1) C 3 - C 4 0.01035 0.42100 153. BD*( 1) C 3 - H 8 0.02033 0.43636 154. BD*( 1) C 4 - H 5 0.00355 0.40345 155. BD*( 1) C 4 - H 6 0.00948 0.39882 156. BD*( 1) C 4 - H 7 0.00948 0.39882 ------------------------------- Total Lewis 31.78110 ( 99.3159%) Valence non-Lewis 0.17284 ( 0.5401%) Rydberg non-Lewis 0.04607 ( 0.1440%) ------------------------------- Total unit 1 32.00000 (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)\C4H8\ESSELMAN\08-Jul-2025 \0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C4H8 trans-2 -butene C2h\\0,1\C\C,1,1.509892\C,2,1.329286718,1,125.0334966\C,3,1.50 9892,2,125.0334966,1,180.,0\H,4,1.09093307,3,111.2766768,2,180.,0\H,4, 1.093464238,3,111.6614955,2,-60.09047372,0\H,4,1.093464238,3,111.66149 55,2,60.09047372,0\H,3,1.08865765,4,116.5279573,5,0.,0\H,2,1.08865765, 1,116.5279573,3,180.,0\H,1,1.09093307,2,111.2766768,3,180.,0\H,1,1.093 464238,2,111.6614955,3,-60.09047372,0\H,1,1.093464238,2,111.6614955,3, 60.09047372,0\\Version=ES64L-G16RevC.01\State=1-AG\HF=-157.2722005\RMS D=1.129e-09\Dipole=0.,0.,0.\Quadrupole=0.735267,-1.19873,0.463463,0.,0 .1476492,0.\PG=C02H [SGH(C4H4),X(H4)]\\@ The archive entry for this job was punched. I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 0 days 0 hours 0 minutes 13.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 13.5 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 8 15:55:44 2025.