Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/126969/Gau-73771.inp" -scrdir="/scratch/webmo-1704971/126969/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 73772. 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 3-Apr-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; ------------------- C4H4S thiophene C2v ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 S 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 3 B6 2 A5 1 D4 0 H 2 B7 1 A6 5 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.3639 B2 1.42423 B3 1.3639 B4 1.72747 B5 1.07832 B6 1.08161 B7 1.08161 B8 1.07832 A1 112.71489 A2 112.71489 A3 111.46885 A4 128.39404 A5 123.96443 A6 123.32069 A7 128.39404 D1 0. D2 0. D3 180. D4 180. D5 180. D6 180. 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 1.363902 3 6 0 1.313765 0.000000 1.913863 4 6 0 2.285397 0.000000 0.956700 5 16 0 1.607609 0.000000 -0.632245 6 1 0 3.355593 0.000000 1.088781 7 1 0 1.524768 0.000000 2.974689 8 1 0 -0.903800 0.000000 1.958055 9 1 0 -0.845139 0.000000 -0.669706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363902 0.000000 3 C 2.321390 1.424232 0.000000 4 C 2.477562 2.321390 1.363902 0.000000 5 S 1.727467 2.563008 2.563008 1.727467 0.000000 6 H 3.527811 3.366853 2.202231 1.078316 2.453034 7 H 3.342707 2.218006 1.081607 2.156580 3.607885 8 H 2.156580 1.081607 2.218006 3.342707 3.607885 9 H 1.078316 2.202231 3.366853 3.527811 2.453034 6 7 8 9 6 H 0.000000 7 H 2.628416 0.000000 8 H 4.347191 2.632772 0.000000 9 H 4.553946 4.347191 2.628416 0.000000 Stoichiometry C4H4S Framework group C2V[C2(S),SGV(C4H4)] Deg. of freedom 8 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 -1.238781 -0.009971 2 6 0 -0.000000 -0.712116 -1.268086 3 6 0 0.000000 0.712116 -1.268086 4 6 0 0.000000 1.238781 -0.009971 5 16 0 -0.000000 -0.000000 1.194007 6 1 0 0.000000 2.276973 0.281444 7 1 0 0.000000 1.316386 -2.165154 8 1 0 -0.000000 -1.316386 -2.165154 9 1 0 -0.000000 -2.276973 0.281444 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0290621 5.3980852 3.2279054 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 6 1.00 0.000000000000 0.9341340000D+05 0.7429999567D-03 0.1396170000D+05 0.5792999662D-02 0.3169910000D+04 0.2995399825D-01 0.9024560000D+03 0.1190279931D+00 0.2971580000D+03 0.3684319785D+00 0.1087020000D+03 0.5772989663D+00 S 3 1.00 0.000000000000 0.1087020000D+03 0.1431860600D+00 0.4315530000D+02 0.6244652619D+00 0.1810790000D+02 0.2833661188D+00 S 1 1.00 0.000000000000 0.5560090000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2131830000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.4204030000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1360450000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4050000000D-01 0.1000000000D+01 0.1000000000D+01 P 4 1.00 0.000000000000 0.4950400000D+03 0.8309002513D-02 0.1172210000D+03 0.6402401937D-01 0.3777490000D+02 0.2776140840D+00 0.1405840000D+02 0.7450762254D+00 P 2 1.00 0.000000000000 0.5565740000D+01 0.6137116720D+00 0.2262970000D+01 0.4438177628D+00 P 1 1.00 0.000000000000 0.8079940000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2774600000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7714100000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1300000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+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 **** There are 71 symmetry adapted cartesian basis functions of A1 symmetry. There are 20 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 60 symmetry adapted cartesian basis functions of B2 symmetry. There are 65 symmetry adapted basis functions of A1 symmetry. There are 20 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 56 symmetry adapted basis functions of B2 symmetry. 167 basis functions, 256 primitive gaussians, 177 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 202.4671357989 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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= 167 RedAO= T EigKep= 2.00D-05 NBF= 65 20 26 56 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 65 20 26 56 ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 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 (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (B1) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (B1) (A1) (A2) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (B1) (B1) (A2) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) 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) = -553.081017497 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0023 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A2) Virtual (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B1) (A1) (A2) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (B1) (B1) (A2) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B2) (A2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -88.87937 -10.19993 -10.19992 -10.17904 -10.17859 Alpha occ. eigenvalues -- -7.96474 -5.92760 -5.92397 -5.92108 -0.88510 Alpha occ. eigenvalues -- -0.73918 -0.73019 -0.57057 -0.55798 -0.52159 Alpha occ. eigenvalues -- -0.42055 -0.40114 -0.39295 -0.38497 -0.34947 Alpha occ. eigenvalues -- -0.25773 -0.24519 Alpha virt. eigenvalues -- -0.02478 0.00537 0.00625 0.02750 0.03125 Alpha virt. eigenvalues -- 0.03803 0.03967 0.05172 0.06165 0.06394 Alpha virt. eigenvalues -- 0.08537 0.08933 0.09876 0.10116 0.11880 Alpha virt. eigenvalues -- 0.13876 0.13995 0.14046 0.15297 0.15998 Alpha virt. eigenvalues -- 0.16590 0.16961 0.19893 0.20076 0.20782 Alpha virt. eigenvalues -- 0.22016 0.22155 0.23378 0.26424 0.30837 Alpha virt. eigenvalues -- 0.31355 0.36036 0.36995 0.39081 0.39145 Alpha virt. eigenvalues -- 0.41987 0.42996 0.44163 0.49897 0.50277 Alpha virt. eigenvalues -- 0.51685 0.51788 0.54047 0.57151 0.60646 Alpha virt. eigenvalues -- 0.61655 0.62388 0.63789 0.64648 0.64733 Alpha virt. eigenvalues -- 0.70179 0.71465 0.71682 0.73635 0.75136 Alpha virt. eigenvalues -- 0.77958 0.80000 0.80320 0.82058 0.83683 Alpha virt. eigenvalues -- 0.86607 0.91887 0.91966 0.99065 1.00258 Alpha virt. eigenvalues -- 1.02454 1.09994 1.14163 1.18785 1.20513 Alpha virt. eigenvalues -- 1.25170 1.28450 1.34191 1.36873 1.41711 Alpha virt. eigenvalues -- 1.42689 1.43276 1.44584 1.45348 1.52144 Alpha virt. eigenvalues -- 1.64458 1.68599 1.79922 1.93535 1.95834 Alpha virt. eigenvalues -- 1.97811 1.98092 2.10686 2.14510 2.18180 Alpha virt. eigenvalues -- 2.23382 2.23623 2.28272 2.38358 2.42902 Alpha virt. eigenvalues -- 2.50986 2.56266 2.60226 2.68238 2.69154 Alpha virt. eigenvalues -- 2.71989 2.72896 2.77786 2.81028 2.82854 Alpha virt. eigenvalues -- 2.83295 2.93656 3.04342 3.08025 3.08574 Alpha virt. eigenvalues -- 3.11589 3.18404 3.19023 3.21706 3.23791 Alpha virt. eigenvalues -- 3.34170 3.37696 3.38035 3.40592 3.51886 Alpha virt. eigenvalues -- 3.56521 3.56527 3.57404 3.59291 3.63095 Alpha virt. eigenvalues -- 3.64106 3.65454 3.70261 3.77408 3.84023 Alpha virt. eigenvalues -- 3.90579 4.01810 4.03722 4.48954 4.61634 Alpha virt. eigenvalues -- 4.96625 8.02837 17.29800 17.61208 17.69882 Alpha virt. eigenvalues -- 23.63294 23.85707 24.02272 24.06242 189.18523 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -88.87937 -10.19993 -10.19992 -10.17904 -10.17859 1 1 C 1S 0.00000 0.39798 0.39797 -0.00650 -0.00667 2 2S -0.00001 0.32751 0.32762 -0.00516 -0.00544 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00004 0.00014 0.00025 0.00030 0.00016 5 2PZ 0.00005 0.00070 0.00057 -0.00055 -0.00038 6 3S 0.00015 0.01514 0.01378 -0.00099 0.00107 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00008 0.00044 -0.00073 -0.00185 -0.00018 9 3PZ -0.00016 -0.00298 -0.00154 0.00242 0.00080 10 4S -0.00034 0.00059 -0.00436 -0.00015 -0.00045 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -0.00023 -0.00191 -0.00131 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25 7D-1 0.02918 26 7D+2 0.00289 27 7D-2 0.00813 28 2 C 1S 1.10323 29 2S 0.88537 30 2PX 0.18077 31 2PY 0.23343 32 2PZ 0.23945 33 3S 0.77628 34 3PX 0.43927 35 3PY 0.51801 36 3PZ 0.51114 37 4S 0.39366 38 4PX 0.35134 39 4PY 0.17472 40 4PZ 0.21321 41 5S 0.03594 42 5PX 0.02254 43 5PY 0.00592 44 5PZ 0.02396 45 6D 0 0.00500 46 6D+1 0.00153 47 6D-1 0.00503 48 6D+2 0.00259 49 6D-2 0.00156 50 7D 0 0.01398 51 7D+1 0.01239 52 7D-1 0.02192 53 7D+2 0.00682 54 7D-2 0.02293 55 3 C 1S 1.10323 56 2S 0.88537 57 2PX 0.18077 58 2PY 0.23343 59 2PZ 0.23945 60 3S 0.77628 61 3PX 0.43927 62 3PY 0.51801 63 3PZ 0.51114 64 4S 0.39366 65 4PX 0.35134 66 4PY 0.17472 67 4PZ 0.21321 68 5S 0.03594 69 5PX 0.02254 70 5PY 0.00592 71 5PZ 0.02396 72 6D 0 0.00500 73 6D+1 0.00153 74 6D-1 0.00503 75 6D+2 0.00259 76 6D-2 0.00156 77 7D 0 0.01398 78 7D+1 0.01239 79 7D-1 0.02192 80 7D+2 0.00682 81 7D-2 0.02293 82 4 C 1S 1.10334 83 2S 0.88539 84 2PX 0.19071 85 2PY 0.22233 86 2PZ 0.22450 87 3S 0.77870 88 3PX 0.45911 89 3PY 0.49285 90 3PZ 0.50334 91 4S 0.35314 92 4PX 0.40306 93 4PY 0.16398 94 4PZ 0.18619 95 5S -0.09459 96 5PX 0.02205 97 5PY -0.01092 98 5PZ 0.00516 99 6D 0 0.00374 100 6D+1 0.00208 101 6D-1 0.00540 102 6D+2 0.00198 103 6D-2 0.00066 104 7D 0 0.00649 105 7D+1 0.02541 106 7D-1 0.02918 107 7D+2 0.00289 108 7D-2 0.00813 109 5 S 1S 0.77456 110 2S 1.19209 111 3S 0.92969 112 4S 1.05737 113 5S 1.11025 114 6S 0.80374 115 7S 0.05906 116 7PX -0.01770 117 7PY -0.02229 118 7PZ 0.02657 119 8PX 0.62520 120 8PY 0.61617 121 8PZ 0.62246 122 9PX 1.33651 123 9PY 1.34026 124 9PZ 1.33721 125 10PX 0.38704 126 10PY 0.30292 127 10PZ 0.37067 128 11PX 0.96610 129 11PY 0.66424 130 11PZ 0.82616 131 12PX 0.32299 132 12PY 0.07785 133 12PZ 0.16000 134 13D 0 0.00239 135 13D+1 0.00188 136 13D-1 0.01191 137 13D+2 0.00318 138 13D-2 0.00472 139 14D 0 0.02083 140 14D+1 0.01708 141 14D-1 0.06257 142 14D+2 0.01639 143 14D-2 0.04056 144 6 H 1S 0.27716 145 2S 0.52880 146 3S 0.05294 147 4PX 0.00760 148 4PY 0.01887 149 4PZ 0.00484 150 7 H 1S 0.27838 151 2S 0.52377 152 3S 0.07791 153 4PX 0.00665 154 4PY 0.00809 155 4PZ 0.01336 156 8 H 1S 0.27838 157 2S 0.52377 158 3S 0.07791 159 4PX 0.00665 160 4PY 0.00809 161 4PZ 0.01336 162 9 H 1S 0.27716 163 2S 0.52880 164 3S 0.05294 165 4PX 0.00760 166 4PY 0.01887 167 4PZ 0.00484 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.924369 0.493545 0.021626 -0.135769 0.270568 0.005725 2 C 0.493545 5.140420 0.214895 0.021626 0.008491 0.033139 3 C 0.021626 0.214895 5.140420 0.493545 0.008491 -0.065421 4 C -0.135769 0.021626 0.493545 4.924369 0.270568 0.426245 5 S 0.270568 0.008491 0.008491 0.270568 15.617106 -0.073304 6 H 0.005725 0.033139 -0.065421 0.426245 -0.073304 0.569687 7 H 0.026801 -0.084769 0.440083 -0.058807 0.011007 -0.005521 8 H -0.058807 0.440083 -0.084769 0.026801 0.011007 -0.000057 9 H 0.426245 -0.065421 0.033139 0.005725 -0.073304 -0.000273 7 8 9 1 C 0.026801 -0.058807 0.426245 2 C -0.084769 0.440083 -0.065421 3 C 0.440083 -0.084769 0.033139 4 C -0.058807 0.026801 0.005725 5 S 0.011007 0.011007 -0.073304 6 H -0.005521 -0.000057 -0.000273 7 H 0.582406 -0.002990 -0.000057 8 H -0.002990 0.582406 -0.005521 9 H -0.000057 -0.005521 0.569687 Mulliken charges: 1 1 C 0.025697 2 C -0.202009 3 C -0.202009 4 C 0.025697 5 S -0.050630 6 H 0.109780 7 H 0.091847 8 H 0.091847 9 H 0.109780 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.135477 2 C -0.110162 3 C -0.110162 4 C 0.135477 5 S -0.050630 Electronic spatial extent (au): = 401.1994 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.5044 Tot= 0.5044 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7613 YY= -31.7526 ZZ= -34.9325 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9458 YY= 4.0629 ZZ= 0.8830 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -4.7733 XYY= -0.0000 XXY= -0.0000 XXZ= 2.1085 XZZ= -0.0000 YZZ= -0.0000 YYZ= 2.1034 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -53.5071 YYYY= -200.1822 ZZZZ= -281.4209 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -52.9135 XXZZ= -63.2017 YYZZ= -78.6796 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.024671357989D+02 E-N=-1.711023208159D+03 KE= 5.518265449102D+02 Symmetry A1 KE= 3.978156936221D+02 Symmetry A2 KE= 2.304441277406D+00 Symmetry B1 KE= 4.065964270023D+01 Symmetry B2 KE= 1.110467673105D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -88.879372 121.052804 2 (B2)--O -10.199934 15.955111 3 (A1)--O -10.199916 15.956333 4 (A1)--O -10.179039 15.951506 5 (B2)--O -10.178585 15.955147 6 (A1)--O -7.964740 18.423013 7 (B2)--O -5.927604 17.573147 8 (A1)--O -5.923966 17.582181 9 (B1)--O -5.921078 17.594836 10 (A1)--O -0.885098 1.717441 11 (A1)--O -0.739178 2.041645 12 (B2)--O -0.730188 1.645344 13 (A1)--O -0.570575 1.617993 14 (B2)--O -0.557985 1.454406 15 (A1)--O -0.521587 1.168801 16 (B2)--O -0.420553 1.341308 17 (A1)--O -0.401137 1.449907 18 (B2)--O -0.392949 1.598921 19 (B1)--O -0.384965 1.150580 20 (A1)--O -0.349475 1.946223 21 (B1)--O -0.257731 1.584405 22 (A2)--O -0.245186 1.152221 23 (B1)--V -0.024775 1.425870 24 (B2)--V 0.005374 0.862884 25 (A1)--V 0.006246 0.283036 26 (A1)--V 0.027503 0.282174 27 (B2)--V 0.031248 0.403409 28 (A2)--V 0.038030 1.083763 29 (A1)--V 0.039673 0.526608 30 (B1)--V 0.051718 0.228116 31 (A1)--V 0.061646 0.345631 32 (B2)--V 0.063942 0.770690 33 (B1)--V 0.085368 0.266576 34 (A2)--V 0.089329 0.274938 35 (A1)--V 0.098755 0.376941 36 (B2)--V 0.101162 0.427408 37 (A1)--V 0.118801 0.942857 38 (B1)--V 0.138762 0.407940 39 (A1)--V 0.139946 0.350646 40 (B2)--V 0.140462 0.364841 41 (A2)--V 0.152973 0.622505 42 (B2)--V 0.159982 0.326416 43 (A1)--V 0.165903 0.855272 44 (A1)--V 0.169612 0.705212 45 (A1)--V 0.198933 0.446394 46 (B2)--V 0.200758 0.569404 47 (B2)--V 0.207820 0.576824 48 (B2)--V 0.220160 0.580797 49 (A1)--V 0.221553 0.793924 50 (B2)--V 0.233783 0.772410 51 (A1)--V 0.264235 1.147808 52 (B2)--V 0.308374 1.142110 53 (B1)--V 0.313554 1.056080 54 (A1)--V 0.360362 1.751333 55 (A1)--V 0.369950 1.111251 56 (B1)--V 0.390811 1.336863 57 (B2)--V 0.391454 1.591969 58 (A2)--V 0.419866 1.559916 59 (B2)--V 0.429962 1.555894 60 (A1)--V 0.441631 1.221983 61 (B2)--V 0.498966 1.558463 62 (A1)--V 0.502770 1.464589 63 (A1)--V 0.516852 1.649836 64 (B1)--V 0.517879 1.233766 65 (A2)--V 0.540466 1.288707 66 (B2)--V 0.571509 1.273542 67 (B1)--V 0.606464 1.515127 68 (A1)--V 0.616553 1.625442 69 (A2)--V 0.623876 1.549406 70 (A1)--V 0.637890 1.600629 71 (B1)--V 0.646476 1.450081 72 (B2)--V 0.647330 1.803573 73 (A1)--V 0.701786 1.872696 74 (B2)--V 0.714648 2.171343 75 (B1)--V 0.716818 1.424470 76 (A1)--V 0.736347 2.072143 77 (B2)--V 0.751359 1.760780 78 (B2)--V 0.779579 1.767821 79 (A1)--V 0.799999 1.999746 80 (B2)--V 0.803197 1.868048 81 (A2)--V 0.820576 1.495216 82 (A1)--V 0.836831 2.269026 83 (B2)--V 0.866066 2.814328 84 (A1)--V 0.918875 1.947969 85 (A2)--V 0.919658 1.626631 86 (B2)--V 0.990655 1.961768 87 (A1)--V 1.002579 2.414943 88 (B1)--V 1.024535 1.902203 89 (B1)--V 1.099940 1.675237 90 (A1)--V 1.141628 2.258548 91 (A2)--V 1.187853 1.793289 92 (A1)--V 1.205128 2.275646 93 (B2)--V 1.251697 2.480697 94 (B2)--V 1.284501 2.279826 95 (A2)--V 1.341911 1.926024 96 (A1)--V 1.368729 2.528237 97 (B2)--V 1.417112 2.482361 98 (A1)--V 1.426885 2.260017 99 (A1)--V 1.432760 2.827297 100 (B2)--V 1.445836 2.540263 101 (B2)--V 1.453478 2.679214 102 (B2)--V 1.521441 2.846261 103 (B1)--V 1.644578 2.344863 104 (B1)--V 1.685986 5.739065 105 (A2)--V 1.799221 2.639568 106 (B1)--V 1.935351 2.837728 107 (A1)--V 1.958341 2.976150 108 (A1)--V 1.978108 5.570878 109 (B2)--V 1.980923 5.299773 110 (A2)--V 2.106858 2.798188 111 (B2)--V 2.145097 3.200024 112 (A1)--V 2.181795 4.151859 113 (A2)--V 2.233823 4.826805 114 (A1)--V 2.236231 4.248802 115 (B1)--V 2.282717 4.829429 116 (B2)--V 2.383577 4.291054 117 (A1)--V 2.429023 5.090890 118 (A1)--V 2.509861 4.156696 119 (B2)--V 2.562662 4.304103 120 (B2)--V 2.602260 4.982422 121 (B1)--V 2.682378 6.269039 122 (A1)--V 2.691544 4.240387 123 (B2)--V 2.719893 4.076049 124 (A1)--V 2.728956 4.885623 125 (A2)--V 2.777861 6.280141 126 (B2)--V 2.810281 4.297486 127 (B1)--V 2.828536 6.267792 128 (A1)--V 2.832951 4.718577 129 (A2)--V 2.936564 6.279425 130 (A1)--V 3.043416 5.371305 131 (A1)--V 3.080247 5.453967 132 (B1)--V 3.085737 4.802630 133 (B2)--V 3.115886 4.964157 134 (A1)--V 3.184043 5.726235 135 (B1)--V 3.190226 4.855936 136 (B2)--V 3.217060 5.112521 137 (A2)--V 3.237911 4.937167 138 (B2)--V 3.341699 6.379985 139 (A2)--V 3.376956 5.072321 140 (A1)--V 3.380347 6.603497 141 (B1)--V 3.405923 5.044838 142 (A1)--V 3.518862 6.188968 143 (A2)--V 3.565208 5.281106 144 (A1)--V 3.565269 5.626557 145 (B2)--V 3.574044 6.464820 146 (B1)--V 3.592912 5.374814 147 (B2)--V 3.630946 6.360007 148 (B2)--V 3.641058 6.129218 149 (A2)--V 3.654544 5.419012 150 (A1)--V 3.702611 6.208268 151 (B2)--V 3.774078 5.927842 152 (A1)--V 3.840225 6.201208 153 (B2)--V 3.905790 5.845413 154 (B2)--V 4.018102 5.946604 155 (A1)--V 4.037221 5.921378 156 (B2)--V 4.489541 6.742582 157 (A1)--V 4.616337 7.160824 158 (B2)--V 4.966250 7.762912 159 (A1)--V 8.028373 30.635281 160 (B1)--V 17.298004 55.615411 161 (B2)--V 17.612078 55.865980 162 (A1)--V 17.698818 55.918121 163 (A1)--V 23.632943 60.254054 164 (B2)--V 23.857073 60.327688 165 (B2)--V 24.022722 60.339325 166 (A1)--V 24.062422 60.402494 167 (A1)--V 189.185234 487.247305 Total kinetic energy from orbitals= 5.518265449102D+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: C4H4S thiophene C2v Storage needed: 84545 in NPA, 112173 in NBO ( 104857123 available) GSVD: LWork= 12759 too small for GESVD, short by 16736 words or 16736 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99911 -10.07277 2 C 1 S Val( 2S) 1.04331 -0.26976 3 C 1 S Ryd( 4S) 0.00131 0.76500 4 C 1 S Ryd( 3S) 0.00051 0.62769 5 C 1 S Ryd( 5S) 0.00001 22.99688 6 C 1 px Val( 2p) 1.13993 -0.14901 7 C 1 px Ryd( 4p) 0.00319 0.42212 8 C 1 px Ryd( 3p) 0.00041 0.36951 9 C 1 px Ryd( 5p) 0.00002 2.70541 10 C 1 py Val( 2p) 1.14824 -0.10792 11 C 1 py Ryd( 4p) 0.00404 0.85808 12 C 1 py Ryd( 3p) 0.00070 0.43342 13 C 1 py Ryd( 5p) 0.00006 3.31841 14 C 1 pz Val( 2p) 1.04930 -0.12201 15 C 1 pz Ryd( 3p) 0.00523 0.51488 16 C 1 pz Ryd( 4p) 0.00036 0.54312 17 C 1 pz Ryd( 5p) 0.00020 3.38846 18 C 1 dxy Ryd( 3d) 0.00107 1.02555 19 C 1 dxy Ryd( 4d) 0.00001 3.12591 20 C 1 dxz Ryd( 3d) 0.00050 1.13082 21 C 1 dxz Ryd( 4d) 0.00015 3.17640 22 C 1 dyz Ryd( 3d) 0.00181 1.65022 23 C 1 dyz Ryd( 4d) 0.00027 3.52572 24 C 1 dx2y2 Ryd( 3d) 0.00243 1.38217 25 C 1 dx2y2 Ryd( 4d) 0.00029 3.47483 26 C 1 dz2 Ryd( 3d) 0.00120 1.55342 27 C 1 dz2 Ryd( 4d) 0.00023 3.52069 28 C 2 S Cor( 1S) 1.99908 -10.03093 29 C 2 S Val( 2S) 0.95783 -0.17592 30 C 2 S Ryd( 3S) 0.00179 0.79970 31 C 2 S Ryd( 4S) 0.00014 0.99906 32 C 2 S Ryd( 5S) 0.00000 22.14625 33 C 2 px Val( 2p) 1.03808 -0.11426 34 C 2 px Ryd( 4p) 0.00154 0.51129 35 C 2 px Ryd( 3p) 0.00046 0.28490 36 C 2 px Ryd( 5p) 0.00004 2.72720 37 C 2 py Val( 2p) 1.08584 -0.06217 38 C 2 py Ryd( 4p) 0.00469 0.79297 39 C 2 py Ryd( 3p) 0.00055 0.38650 40 C 2 py Ryd( 5p) 0.00016 3.34792 41 C 2 pz Val( 2p) 1.15351 -0.07662 42 C 2 pz Ryd( 4p) 0.00545 0.94253 43 C 2 pz Ryd( 3p) 0.00042 0.37559 44 C 2 pz Ryd( 5p) 0.00012 3.35882 45 C 2 dxy Ryd( 3d) 0.00032 1.39151 46 C 2 dxy Ryd( 4d) 0.00013 2.97619 47 C 2 dxz Ryd( 3d) 0.00039 1.35851 48 C 2 dxz Ryd( 4d) 0.00014 2.95736 49 C 2 dyz Ryd( 3d) 0.00078 1.89278 50 C 2 dyz Ryd( 4d) 0.00073 3.50415 51 C 2 dx2y2 Ryd( 3d) 0.00155 1.73305 52 C 2 dx2y2 Ryd( 4d) 0.00013 3.25136 53 C 2 dz2 Ryd( 3d) 0.00105 1.92067 54 C 2 dz2 Ryd( 4d) 0.00036 3.37802 55 C 3 S Cor( 1S) 1.99908 -10.03093 56 C 3 S Val( 2S) 0.95783 -0.17592 57 C 3 S Ryd( 3S) 0.00179 0.79970 58 C 3 S Ryd( 4S) 0.00014 0.99906 59 C 3 S Ryd( 5S) 0.00000 22.14625 60 C 3 px Val( 2p) 1.03808 -0.11426 61 C 3 px Ryd( 4p) 0.00154 0.51129 62 C 3 px Ryd( 3p) 0.00046 0.28490 63 C 3 px Ryd( 5p) 0.00004 2.72720 64 C 3 py Val( 2p) 1.08584 -0.06217 65 C 3 py Ryd( 4p) 0.00469 0.79297 66 C 3 py Ryd( 3p) 0.00055 0.38650 67 C 3 py Ryd( 5p) 0.00016 3.34792 68 C 3 pz Val( 2p) 1.15351 -0.07662 69 C 3 pz Ryd( 4p) 0.00545 0.94253 70 C 3 pz Ryd( 3p) 0.00042 0.37559 71 C 3 pz Ryd( 5p) 0.00012 3.35882 72 C 3 dxy Ryd( 3d) 0.00032 1.39151 73 C 3 dxy Ryd( 4d) 0.00013 2.97619 74 C 3 dxz Ryd( 3d) 0.00039 1.35851 75 C 3 dxz Ryd( 4d) 0.00014 2.95736 76 C 3 dyz Ryd( 3d) 0.00078 1.89278 77 C 3 dyz Ryd( 4d) 0.00073 3.50415 78 C 3 dx2y2 Ryd( 3d) 0.00155 1.73305 79 C 3 dx2y2 Ryd( 4d) 0.00013 3.25136 80 C 3 dz2 Ryd( 3d) 0.00105 1.92067 81 C 3 dz2 Ryd( 4d) 0.00036 3.37802 82 C 4 S Cor( 1S) 1.99911 -10.07277 83 C 4 S Val( 2S) 1.04331 -0.26976 84 C 4 S Ryd( 4S) 0.00131 0.76500 85 C 4 S Ryd( 3S) 0.00051 0.62769 86 C 4 S Ryd( 5S) 0.00001 22.99688 87 C 4 px Val( 2p) 1.13993 -0.14901 88 C 4 px Ryd( 4p) 0.00319 0.42212 89 C 4 px Ryd( 3p) 0.00041 0.36951 90 C 4 px Ryd( 5p) 0.00002 2.70541 91 C 4 py Val( 2p) 1.14824 -0.10792 92 C 4 py Ryd( 4p) 0.00404 0.85808 93 C 4 py Ryd( 3p) 0.00070 0.43342 94 C 4 py Ryd( 5p) 0.00006 3.31841 95 C 4 pz Val( 2p) 1.04930 -0.12201 96 C 4 pz Ryd( 3p) 0.00523 0.51488 97 C 4 pz Ryd( 4p) 0.00036 0.54312 98 C 4 pz Ryd( 5p) 0.00020 3.38846 99 C 4 dxy Ryd( 3d) 0.00107 1.02555 100 C 4 dxy Ryd( 4d) 0.00001 3.12591 101 C 4 dxz Ryd( 3d) 0.00050 1.13082 102 C 4 dxz Ryd( 4d) 0.00015 3.17640 103 C 4 dyz Ryd( 3d) 0.00181 1.65022 104 C 4 dyz Ryd( 4d) 0.00027 3.52572 105 C 4 dx2y2 Ryd( 3d) 0.00243 1.38217 106 C 4 dx2y2 Ryd( 4d) 0.00029 3.47483 107 C 4 dz2 Ryd( 3d) 0.00120 1.55342 108 C 4 dz2 Ryd( 4d) 0.00023 3.52069 109 S 5 S Cor( 1S) 2.00000 -87.72393 110 S 5 S Cor( 2S) 1.99924 -8.84092 111 S 5 S Val( 3S) 1.62007 -0.72570 112 S 5 S Ryd( 4S) 0.00650 0.92229 113 S 5 S Ryd( 5S) 0.00021 1.11939 114 S 5 S Ryd( 6S) 0.00000 14.16629 115 S 5 S Ryd( 7S) 0.00000 181.98472 116 S 5 px Cor( 2p) 1.99995 -5.91555 117 S 5 px Val( 3p) 1.60805 -0.24565 118 S 5 px Ryd( 4p) 0.00542 0.33704 119 S 5 px Ryd( 5p) 0.00005 0.35499 120 S 5 px Ryd( 6p) 0.00005 2.16388 121 S 5 px Ryd( 7p) 0.00000 16.52830 122 S 5 py Cor( 2p) 1.99986 -5.91910 123 S 5 py Val( 3p) 0.91617 -0.17380 124 S 5 py Ryd( 5p) 0.00635 0.54271 125 S 5 py Ryd( 4p) 0.00045 0.39987 126 S 5 py Ryd( 6p) 0.00007 2.99576 127 S 5 py Ryd( 7p) 0.00000 15.87576 128 S 5 pz Cor( 2p) 1.99985 -5.91615 129 S 5 pz Val( 3p) 1.37093 -0.21195 130 S 5 pz Ryd( 5p) 0.00135 0.47474 131 S 5 pz Ryd( 4p) 0.00014 0.34610 132 S 5 pz Ryd( 6p) 0.00019 2.56918 133 S 5 pz Ryd( 7p) 0.00000 15.95477 134 S 5 dxy Ryd( 3d) 0.00847 0.60761 135 S 5 dxy Ryd( 4d) 0.00000 2.18007 136 S 5 dxz Ryd( 3d) 0.00423 0.62809 137 S 5 dxz Ryd( 4d) 0.00001 2.23584 138 S 5 dyz Ryd( 3d) 0.01412 1.04964 139 S 5 dyz Ryd( 4d) 0.00004 2.55890 140 S 5 dx2y2 Ryd( 3d) 0.00522 0.72577 141 S 5 dx2y2 Ryd( 4d) 0.00005 2.32011 142 S 5 dz2 Ryd( 3d) 0.00433 0.82454 143 S 5 dz2 Ryd( 4d) 0.00012 2.50104 144 H 6 S Val( 1S) 0.77127 0.04286 145 H 6 S Ryd( 2S) 0.00047 1.22711 146 H 6 S Ryd( 3S) 0.00032 1.64616 147 H 6 px Ryd( 2p) 0.00027 1.85573 148 H 6 py Ryd( 2p) 0.00047 2.84119 149 H 6 pz Ryd( 2p) 0.00009 2.36423 150 H 7 S Val( 1S) 0.78073 0.04677 151 H 7 S Ryd( 2S) 0.00050 0.94526 152 H 7 S Ryd( 3S) 0.00020 1.94231 153 H 7 px Ryd( 2p) 0.00023 1.91479 154 H 7 py Ryd( 2p) 0.00018 2.57712 155 H 7 pz Ryd( 2p) 0.00033 2.74000 156 H 8 S Val( 1S) 0.78073 0.04677 157 H 8 S Ryd( 2S) 0.00050 0.94526 158 H 8 S Ryd( 3S) 0.00020 1.94231 159 H 8 px Ryd( 2p) 0.00023 1.91479 160 H 8 py Ryd( 2p) 0.00018 2.57712 161 H 8 pz Ryd( 2p) 0.00033 2.74000 162 H 9 S Val( 1S) 0.77127 0.04286 163 H 9 S Ryd( 2S) 0.00047 1.22711 164 H 9 S Ryd( 3S) 0.00032 1.64616 165 H 9 px Ryd( 2p) 0.00027 1.85573 166 H 9 py Ryd( 2p) 0.00047 2.84119 167 H 9 pz Ryd( 2p) 0.00009 2.36423 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 S 5 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.40389 1.99911 4.38078 0.02400 6.40389 C 2 -0.25531 1.99908 4.23526 0.02096 6.25531 C 3 -0.25531 1.99908 4.23526 0.02096 6.25531 C 4 -0.40389 1.99911 4.38078 0.02400 6.40389 S 5 0.42850 9.99890 5.51523 0.05737 15.57150 H 6 0.22711 0.00000 0.77127 0.00162 0.77289 H 7 0.21784 0.00000 0.78073 0.00144 0.78216 H 8 0.21784 0.00000 0.78073 0.00144 0.78216 H 9 0.22711 0.00000 0.77127 0.00162 0.77289 ======================================================================= * Total * -0.00000 17.99528 25.85131 0.15341 44.00000 Natural Population -------------------------------------------------------- Core 17.99528 ( 99.9738% of 18) Valence 25.85131 ( 99.4281% of 26) Natural Minimal Basis 43.84659 ( 99.6513% of 44) Natural Rydberg Basis 0.15341 ( 0.3487% of 44) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.04)2p( 3.34)3p( 0.01)3d( 0.01)4p( 0.01) C 2 [core]2S( 0.96)2p( 3.28)4p( 0.01) C 3 [core]2S( 0.96)2p( 3.28)4p( 0.01) C 4 [core]2S( 1.04)2p( 3.34)3p( 0.01)3d( 0.01)4p( 0.01) S 5 [core]3S( 1.62)3p( 3.90)4S( 0.01)3d( 0.04)4p( 0.01)5p( 0.01) H 6 1S( 0.77) H 7 1S( 0.78) H 8 1S( 0.78) H 9 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 41.90604 2.09396 9 10 0 3 2 2 0.63 2(2) 1.90 41.90604 2.09396 9 10 0 3 2 2 0.63 3(1) 1.80 43.17820 0.82180 9 11 0 2 1 2 0.27 4(2) 1.80 43.17820 0.82180 9 11 0 2 1 2 0.27 5(1) 1.70 43.17820 0.82180 9 11 0 2 1 2 0.27 6(2) 1.70 43.17820 0.82180 9 11 0 2 1 2 0.27 7(1) 1.60 43.17820 0.82180 9 11 0 2 0 2 0.27 8(2) 1.60 43.17820 0.82180 9 11 0 2 0 2 0.27 9(1) 1.50 43.17820 0.82180 9 11 0 2 0 2 0.27 10(2) 1.50 42.14223 1.85777 9 10 0 3 1 2 0.63 11(3) 1.50 43.17820 0.82180 9 11 0 2 0 2 0.27 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 17.99529 ( 99.974% of 18) Valence Lewis 25.18291 ( 96.857% of 26) ================== ============================ Total Lewis 43.17820 ( 98.132% of 44) ----------------------------------------------------- Valence non-Lewis 0.75358 ( 1.713% of 44) Rydberg non-Lewis 0.06823 ( 0.155% of 44) ================== ============================ Total non-Lewis 0.82180 ( 1.868% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98543) BD ( 1) C 1 - C 2 ( 50.04%) 0.7074* C 1 s( 40.36%)p 1.47( 59.48%)d 0.00( 0.16%) 0.0001 0.6351 -0.0151 -0.0010 0.0009 0.0000 0.0000 0.0000 0.0000 0.2651 0.0264 0.0133 0.0039 -0.7225 0.0399 -0.0036 -0.0050 0.0000 0.0000 0.0000 0.0000 -0.0184 -0.0067 -0.0205 0.0050 0.0273 0.0058 ( 49.96%) 0.7068* C 2 s( 35.46%)p 1.82( 64.41%)d 0.00( 0.13%) -0.0000 0.5950 -0.0219 0.0044 0.0001 0.0000 0.0000 0.0000 0.0000 -0.3588 0.0426 0.0001 0.0001 0.7164 -0.0100 -0.0128 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0098 -0.0086 -0.0162 0.0071 0.0289 0.0041 2. (1.87725) BD ( 2) C 1 - C 2 ( 53.28%) 0.7299* C 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0254 -0.0166 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0264 -0.0013 -0.0021 -0.0112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 46.72%) 0.6836* 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 0.9994 0.0203 0.0205 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 -0.0036 0.0182 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.98155) BD ( 1) C 1 - S 5 ( 51.20%) 0.7156* C 1 s( 25.74%)p 2.87( 73.96%)d 0.01( 0.30%) -0.0001 0.5071 0.0047 -0.0134 -0.0013 0.0000 0.0000 0.0000 0.0000 0.5603 0.0173 0.0195 0.0010 0.6504 -0.0447 0.0074 -0.0035 0.0000 0.0000 0.0000 0.0000 0.0349 0.0033 -0.0394 0.0091 0.0104 -0.0022 ( 48.80%) 0.6986* S 5 s( 19.16%)p 4.16( 79.78%)d 0.06( 1.06%) -0.0000 0.0001 0.4350 -0.0480 0.0021 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.6995 -0.0575 0.0022 -0.0014 -0.0005 -0.0000 -0.5524 -0.0012 0.0048 0.0051 0.0006 0.0000 0.0000 0.0000 0.0000 0.0859 0.0015 -0.0465 0.0002 0.0325 -0.0042 4. (1.98447) BD ( 1) C 1 - H 9 ( 61.53%) 0.7844* C 1 s( 33.65%)p 1.97( 66.31%)d 0.00( 0.04%) 0.0002 -0.5799 -0.0074 -0.0117 -0.0001 0.0000 0.0000 0.0000 0.0000 0.7833 -0.0009 -0.0025 -0.0020 -0.2227 -0.0016 0.0011 0.0021 0.0000 0.0000 0.0000 0.0000 0.0076 0.0056 0.0126 0.0097 0.0065 0.0058 ( 38.47%) 0.6202* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0004 -0.0017 0.0000 -0.0225 0.0046 5. (1.97608) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 33.79%)p 1.96( 66.07%)d 0.00( 0.14%) 0.0001 0.5812 -0.0055 -0.0056 0.0001 0.0000 0.0000 0.0000 0.0000 0.8077 -0.0118 -0.0147 0.0012 -0.0777 0.0430 -0.0043 0.0015 0.0000 0.0000 0.0000 0.0000 0.0069 -0.0037 -0.0351 0.0013 -0.0013 -0.0120 ( 50.00%) 0.7071* C 3 s( 33.79%)p 1.96( 66.07%)d 0.00( 0.14%) 0.0001 0.5812 -0.0055 -0.0056 0.0001 0.0000 0.0000 0.0000 0.0000 -0.8077 0.0118 0.0147 -0.0012 -0.0777 0.0430 -0.0043 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0069 0.0037 -0.0351 0.0013 -0.0013 -0.0120 6. (1.97532) BD ( 1) C 2 - H 8 ( 60.96%) 0.7808* C 2 s( 30.64%)p 2.26( 69.32%)d 0.00( 0.04%) 0.0004 -0.5531 -0.0210 -0.0005 0.0003 0.0000 0.0000 0.0000 0.0000 0.4641 0.0070 -0.0005 -0.0015 0.6911 0.0098 -0.0002 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.0141 -0.0098 0.0034 0.0019 -0.0088 -0.0053 ( 39.04%) 0.6248* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0006 -0.0014 0.0000 -0.0123 -0.0181 7. (1.98543) BD ( 1) C 3 - C 4 ( 49.96%) 0.7068* C 3 s( 35.46%)p 1.82( 64.41%)d 0.00( 0.13%) -0.0000 0.5950 -0.0219 0.0044 0.0001 0.0000 0.0000 0.0000 0.0000 0.3588 -0.0426 -0.0001 -0.0001 0.7164 -0.0100 -0.0128 0.0017 0.0000 0.0000 0.0000 0.0000 0.0098 0.0086 -0.0162 0.0071 0.0289 0.0041 ( 50.04%) 0.7074* C 4 s( 40.36%)p 1.47( 59.48%)d 0.00( 0.16%) 0.0001 0.6351 -0.0151 -0.0010 0.0009 0.0000 0.0000 0.0000 0.0000 -0.2651 -0.0264 -0.0133 -0.0039 -0.7225 0.0399 -0.0036 -0.0050 0.0000 0.0000 0.0000 0.0000 0.0184 0.0067 -0.0205 0.0050 0.0273 0.0058 8. (1.87725) BD ( 2) C 3 - C 4 ( 46.72%) 0.6836* 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 0.9994 0.0203 0.0205 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0036 0.0182 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 53.28%) 0.7299* C 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0254 -0.0166 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0264 0.0013 -0.0021 -0.0112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.97532) BD ( 1) C 3 - H 7 ( 60.96%) 0.7808* C 3 s( 30.64%)p 2.26( 69.32%)d 0.00( 0.04%) 0.0004 -0.5531 -0.0210 -0.0005 0.0003 0.0000 0.0000 0.0000 0.0000 -0.4641 -0.0070 0.0005 0.0015 0.6911 0.0098 -0.0002 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0141 0.0098 0.0034 0.0019 -0.0088 -0.0053 ( 39.04%) 0.6248* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0006 -0.0014 0.0000 0.0123 -0.0181 10. (1.98155) BD ( 1) C 4 - S 5 ( 51.20%) 0.7156* C 4 s( 25.74%)p 2.87( 73.96%)d 0.01( 0.30%) -0.0001 0.5071 0.0047 -0.0134 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.5603 -0.0173 -0.0195 -0.0010 0.6504 -0.0447 0.0074 -0.0035 0.0000 0.0000 0.0000 0.0000 -0.0349 -0.0033 -0.0394 0.0091 0.0104 -0.0022 ( 48.80%) 0.6986* S 5 s( 19.16%)p 4.16( 79.78%)d 0.06( 1.06%) -0.0000 0.0001 0.4350 -0.0480 0.0021 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6995 0.0575 -0.0022 0.0014 0.0005 -0.0000 -0.5524 -0.0012 0.0048 0.0051 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0859 -0.0015 -0.0465 0.0002 0.0325 -0.0042 11. (1.98447) BD ( 1) C 4 - H 6 ( 61.53%) 0.7844* C 4 s( 33.65%)p 1.97( 66.31%)d 0.00( 0.04%) -0.0002 0.5799 0.0074 0.0117 0.0001 0.0000 0.0000 0.0000 0.0000 0.7833 -0.0009 -0.0025 -0.0020 0.2227 0.0016 -0.0011 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0076 0.0056 -0.0126 -0.0097 -0.0065 -0.0058 ( 38.47%) 0.6202* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0004 0.0017 0.0000 -0.0225 -0.0046 12. (1.99911) 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 -0.0001 -0.0000 0.0000 0.0000 0.0002 -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 13. (1.99909) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0002 -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. (1.99909) 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 0.0002 0.0000 -0.0000 -0.0000 -0.0002 -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. (1.99911) 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 0.0001 0.0000 -0.0000 -0.0000 0.0002 -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. (2.00000) CR ( 1) S 5 s(100.00%) 1.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -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 0.0000 0.0000 -0.0000 17. (1.99924) CR ( 2) S 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0002 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 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 18. (1.99994) CR ( 3) S 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0012 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 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99986) CR ( 4) S 5 s( 0.00%)p 1.00(100.00%) -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 1.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 20. (1.99985) CR ( 5) S 5 s( 0.00%)p 1.00(100.00%) -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 1.0000 -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 21. (1.98589) LP ( 1) S 5 s( 62.06%)p 0.61( 37.89%)d 0.00( 0.05%) -0.0000 -0.0003 0.7873 0.0274 -0.0009 -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 0.0001 0.6155 -0.0057 0.0032 -0.0045 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0117 0.0028 -0.0186 0.0012 22. (1.61288) LP ( 2) S 5 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 0.9985 -0.0429 0.0022 0.0054 0.0002 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 -0.0333 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (0.00415) RY*( 1) C 1 s( 12.47%)p 6.52( 81.35%)d 0.50( 6.18%) 0.0000 -0.0204 0.3516 -0.0219 0.0121 0.0000 0.0000 0.0000 0.0000 -0.0130 0.8572 0.1057 0.0335 0.0117 0.1949 0.1634 -0.0364 0.0000 0.0000 0.0000 0.0000 0.0692 0.0863 0.1281 0.0673 0.0663 0.1557 24. (0.00229) RY*( 2) C 1 s( 0.00%)p 1.00( 78.00%)d 0.28( 22.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0148 0.8772 -0.0861 0.0531 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2594 0.0778 0.3671 0.1089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (0.00214) RY*( 3) C 1 s( 5.79%)p15.82( 91.58%)d 0.46( 2.64%) -0.0000 -0.0039 0.2130 -0.1114 0.0087 -0.0000 -0.0000 -0.0000 -0.0000 -0.0218 0.1363 0.0491 0.0518 -0.0608 -0.9135 -0.0723 0.2196 -0.0000 -0.0000 -0.0000 -0.0000 0.1013 0.0470 -0.1031 0.0478 0.0087 -0.0301 26. (0.00094) RY*( 4) C 1 s( 33.48%)p 0.77( 25.87%)d 1.21( 40.65%) -0.0000 0.0163 0.5783 0.0071 0.0101 0.0000 0.0000 0.0000 0.0000 0.0133 -0.1682 -0.2569 -0.0424 0.0029 0.0750 -0.3931 -0.0480 0.0000 0.0000 0.0000 0.0000 0.1598 -0.3473 0.3383 -0.1172 0.3373 -0.1356 27. (0.00057) RY*( 5) C 1 s( 0.00%)p 1.00( 17.99%)d 4.56( 82.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0026 -0.0711 0.3962 -0.1335 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5901 -0.0373 0.6202 0.2931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (0.00036) RY*( 6) C 1 s( 27.65%)p 0.77( 21.34%)d 1.84( 51.00%) -0.0000 0.0118 -0.0123 0.5241 -0.0400 0.0000 0.0000 0.0000 0.0000 0.0129 -0.0624 0.2108 -0.2498 0.0106 -0.0869 0.1629 0.2613 0.0000 0.0000 0.0000 0.0000 -0.2390 0.3586 0.3690 -0.2438 0.3497 -0.0803 29. (0.00016) RY*( 7) C 1 s( 27.27%)p 0.30( 8.09%)d 2.37( 64.64%) -0.0000 0.0137 0.4838 0.1706 -0.0969 -0.0000 -0.0000 -0.0000 -0.0000 0.0239 -0.1541 -0.0691 -0.0848 0.0080 0.0614 -0.1120 0.1680 -0.0000 -0.0000 -0.0000 -0.0000 -0.5215 0.0753 -0.1060 0.2049 -0.4612 0.3206 30. (0.00010) RY*( 8) C 1 s( 1.48%)p19.46( 28.79%)d47.12( 69.73%) -0.0000 0.0384 -0.0225 0.0898 0.0690 -0.0000 -0.0000 -0.0000 -0.0000 0.0185 -0.0108 -0.3643 -0.1116 -0.0194 -0.1584 0.2549 -0.2277 -0.0000 -0.0000 -0.0000 -0.0000 0.2637 0.0874 0.4991 -0.2265 -0.5643 0.0366 31. (0.00008) RY*( 9) C 1 s( 26.21%)p 0.52( 13.51%)d 2.30( 60.28%) 32. (0.00005) RY*(10) C 1 s( 1.76%)p47.38( 83.28%)d 8.51( 14.97%) 33. (0.00002) RY*(11) C 1 s( 18.95%)p 3.27( 61.91%)d 1.01( 19.14%) 34. (0.00000) RY*(12) C 1 s( 4.55%)p15.82( 71.94%)d 5.17( 23.51%) 35. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00( 34.87%)d 1.87( 65.13%) 36. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 0.66%)d99.99( 99.34%) 37. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 68.07%)d 0.47( 31.93%) 38. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 1.90%)d51.52( 98.10%) 39. (0.00000) RY*(17) C 1 s( 12.64%)p 6.52( 82.39%)d 0.39( 4.96%) 40. (0.00000) RY*(18) C 1 s( 14.03%)p 0.95( 13.38%)d 5.17( 72.59%) 41. (0.00000) RY*(19) C 1 s( 0.00%)p 1.00( 98.58%)d 0.01( 1.42%) 42. (0.00000) RY*(20) C 1 s( 1.90%)p 1.53( 2.91%)d50.04( 95.19%) 43. (0.00000) RY*(21) C 1 s( 95.33%)p 0.03( 3.15%)d 0.02( 1.52%) 44. (0.00001) RY*(22) C 1 s( 16.74%)p 0.64( 10.76%)d 4.33( 72.50%) 45. (0.00500) RY*( 1) C 2 s( 4.34%)p19.35( 84.01%)d 2.68( 11.65%) 0.0000 -0.0159 0.2074 0.0127 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0245 0.4633 -0.0771 0.0520 -0.0096 0.7838 -0.0357 -0.0223 0.0000 0.0000 0.0000 0.0000 0.0667 -0.2937 0.0783 -0.0869 0.0060 -0.1099 46. (0.00247) RY*( 2) C 2 s( 2.56%)p37.28( 95.42%)d 0.79( 2.02%) 0.0000 0.0062 0.1453 -0.0661 0.0079 -0.0000 -0.0000 -0.0000 -0.0000 -0.0341 -0.7943 0.2044 0.1092 0.0335 0.4919 -0.1376 -0.0809 -0.0000 -0.0000 -0.0000 -0.0000 -0.0746 0.0933 -0.0105 0.0449 -0.0014 0.0613 47. (0.00123) RY*( 3) C 2 s( 0.00%)p 1.00( 72.88%)d 0.37( 27.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0140 0.8217 0.1688 0.1580 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3358 0.1628 -0.3518 0.0906 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. (0.00094) RY*( 4) C 2 s( 44.66%)p 0.23( 10.43%)d 1.01( 44.91%) -0.0000 0.0121 0.6633 0.0729 0.0346 0.0000 0.0000 0.0000 0.0000 0.0084 0.1141 -0.0078 0.0266 0.0150 -0.0661 0.2929 0.0041 0.0000 0.0000 0.0000 0.0000 -0.5566 0.3037 -0.0471 -0.0328 -0.2084 0.0179 49. (0.00065) RY*( 5) C 2 s( 0.13%)p99.99( 65.36%)d99.99( 34.51%) 0.0000 0.0003 0.0358 0.0005 -0.0063 -0.0000 -0.0000 -0.0000 -0.0000 -0.0078 -0.1900 -0.5707 0.3644 0.0125 -0.0473 0.2930 -0.2657 -0.0000 -0.0000 -0.0000 -0.0000 0.1177 0.0899 0.1413 -0.2149 0.2818 -0.4215 50. (0.00046) RY*( 6) C 2 s( 0.00%)p 1.00( 9.06%)d10.04( 90.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0085 0.1988 -0.2257 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6177 0.5178 -0.1187 -0.4956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. (0.00024) RY*( 7) C 2 s( 31.10%)p 1.59( 49.43%)d 0.63( 19.48%) -0.0000 0.0006 0.4928 0.2489 -0.0787 -0.0000 -0.0000 -0.0000 -0.0000 0.0226 0.0125 -0.0007 -0.2715 0.0098 -0.1913 -0.4881 -0.3807 -0.0000 -0.0000 -0.0000 -0.0000 0.2558 0.0082 0.1963 -0.0563 0.2839 0.0834 52. (0.00012) RY*( 8) C 2 s( 39.27%)p 0.37( 14.51%)d 1.18( 46.22%) 0.0000 -0.0100 -0.0080 0.6265 0.0101 -0.0000 -0.0000 -0.0000 -0.0000 -0.0212 -0.1933 -0.2206 -0.2249 0.0016 0.0057 0.0842 -0.0303 -0.0000 -0.0000 -0.0000 -0.0000 0.0119 -0.3440 -0.5203 -0.0218 -0.2389 -0.1244 53. (0.00008) RY*( 9) C 2 s( 7.78%)p 2.44( 18.96%)d 9.42( 73.26%) 54. (0.00005) RY*(10) C 2 s( 30.20%)p 1.23( 37.19%)d 1.08( 32.61%) 55. (0.00000) RY*(11) C 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 56. (0.00000) RY*(12) C 2 s( 98.19%)p 0.01( 1.12%)d 0.01( 0.68%) 57. (0.00000) RY*(13) C 2 s( 1.66%)p38.73( 64.30%)d20.50( 34.04%) 58. (0.00000) RY*(14) C 2 s( 0.00%)p 1.00( 13.25%)d 6.55( 86.75%) 59. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 12.00%)d 7.33( 88.00%) 60. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 0.13%)d99.99( 99.87%) 61. (0.00001) RY*(17) C 2 s( 11.14%)p 3.03( 33.75%)d 4.95( 55.11%) 62. (0.00000) RY*(18) C 2 s( 20.06%)p 0.81( 16.33%)d 3.17( 63.61%) 63. (0.00000) RY*(19) C 2 s( 7.21%)p11.07( 79.85%)d 1.79( 12.94%) 64. (0.00000) RY*(20) C 2 s( 1.64%)p 3.63( 5.97%)d56.24( 92.39%) 65. (0.00000) RY*(21) C 2 s( 0.00%)p 1.00( 92.82%)d 0.08( 7.18%) 66. (0.00000) RY*(22) C 2 s( 0.16%)p99.99( 23.59%)d99.99( 76.25%) 67. (0.00500) RY*( 1) C 3 s( 4.34%)p19.35( 84.01%)d 2.68( 11.65%) 0.0000 -0.0159 0.2074 0.0127 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0245 -0.4633 0.0771 -0.0520 -0.0096 0.7838 -0.0357 -0.0223 0.0000 0.0000 0.0000 0.0000 -0.0667 0.2937 0.0783 -0.0869 0.0060 -0.1099 68. (0.00247) RY*( 2) C 3 s( 2.56%)p37.28( 95.42%)d 0.79( 2.02%) -0.0000 0.0062 0.1453 -0.0661 0.0079 0.0000 0.0000 0.0000 0.0000 0.0341 0.7943 -0.2044 -0.1092 0.0335 0.4919 -0.1376 -0.0809 0.0000 0.0000 0.0000 0.0000 0.0746 -0.0933 -0.0105 0.0449 -0.0014 0.0613 69. (0.00123) RY*( 3) C 3 s( 0.00%)p 1.00( 72.88%)d 0.37( 27.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0140 0.8217 0.1688 0.1580 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3358 -0.1628 -0.3518 0.0906 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. (0.00094) RY*( 4) C 3 s( 44.66%)p 0.23( 10.43%)d 1.01( 44.91%) -0.0000 0.0121 0.6633 0.0729 0.0346 0.0000 0.0000 0.0000 0.0000 -0.0084 -0.1141 0.0078 -0.0266 0.0150 -0.0661 0.2929 0.0041 0.0000 0.0000 0.0000 0.0000 0.5566 -0.3037 -0.0471 -0.0328 -0.2084 0.0179 71. (0.00065) RY*( 5) C 3 s( 0.13%)p99.99( 65.36%)d99.99( 34.51%) -0.0000 0.0003 0.0358 0.0005 -0.0063 0.0000 0.0000 0.0000 0.0000 0.0078 0.1900 0.5707 -0.3644 0.0125 -0.0473 0.2930 -0.2657 0.0000 0.0000 0.0000 0.0000 -0.1177 -0.0899 0.1413 -0.2149 0.2818 -0.4215 72. (0.00046) RY*( 6) C 3 s( 0.00%)p 1.00( 9.06%)d10.04( 90.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0085 -0.1988 0.2257 -0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6177 0.5178 0.1187 0.4956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. (0.00024) RY*( 7) C 3 s( 31.10%)p 1.59( 49.43%)d 0.63( 19.48%) -0.0000 0.0006 0.4928 0.2489 -0.0787 -0.0000 -0.0000 -0.0000 -0.0000 -0.0226 -0.0125 0.0007 0.2715 0.0098 -0.1913 -0.4881 -0.3807 -0.0000 -0.0000 -0.0000 -0.0000 -0.2558 -0.0082 0.1963 -0.0563 0.2839 0.0834 74. (0.00012) RY*( 8) C 3 s( 39.27%)p 0.37( 14.51%)d 1.18( 46.22%) 0.0000 -0.0100 -0.0080 0.6265 0.0101 -0.0000 -0.0000 -0.0000 -0.0000 0.0212 0.1933 0.2206 0.2249 0.0016 0.0057 0.0842 -0.0303 -0.0000 -0.0000 -0.0000 -0.0000 -0.0119 0.3440 -0.5203 -0.0218 -0.2389 -0.1244 75. (0.00008) RY*( 9) C 3 s( 7.78%)p 2.44( 18.96%)d 9.42( 73.26%) 76. (0.00005) RY*(10) C 3 s( 30.20%)p 1.23( 37.19%)d 1.08( 32.61%) 77. (0.00000) RY*(11) C 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 78. (0.00000) RY*(12) C 3 s( 98.19%)p 0.01( 1.12%)d 0.01( 0.68%) 79. (0.00000) RY*(13) C 3 s( 1.66%)p38.73( 64.30%)d20.50( 34.04%) 80. (0.00000) RY*(14) C 3 s( 0.00%)p 1.00( 13.25%)d 6.55( 86.75%) 81. (0.00000) RY*(15) C 3 s( 0.00%)p 1.00( 12.00%)d 7.33( 88.00%) 82. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 0.13%)d99.99( 99.87%) 83. (0.00001) RY*(17) C 3 s( 11.14%)p 3.03( 33.75%)d 4.95( 55.11%) 84. (0.00000) RY*(18) C 3 s( 20.06%)p 0.81( 16.33%)d 3.17( 63.61%) 85. (0.00000) RY*(19) C 3 s( 7.21%)p11.07( 79.85%)d 1.79( 12.94%) 86. (0.00000) RY*(20) C 3 s( 1.64%)p 3.63( 5.97%)d56.24( 92.39%) 87. (0.00000) RY*(21) C 3 s( 0.00%)p 1.00( 92.82%)d 0.08( 7.18%) 88. (0.00000) RY*(22) C 3 s( 0.16%)p99.99( 23.59%)d99.99( 76.25%) 89. (0.00415) RY*( 1) C 4 s( 12.47%)p 6.52( 81.35%)d 0.50( 6.18%) 0.0000 -0.0204 0.3516 -0.0219 0.0121 -0.0000 -0.0000 -0.0000 -0.0000 0.0130 -0.8572 -0.1057 -0.0335 0.0117 0.1949 0.1634 -0.0364 -0.0000 -0.0000 -0.0000 -0.0000 -0.0692 -0.0863 0.1281 0.0673 0.0663 0.1557 90. (0.00229) RY*( 2) C 4 s( 0.00%)p 1.00( 78.00%)d 0.28( 22.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0148 0.8772 -0.0861 0.0531 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2594 -0.0778 0.3671 0.1089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. (0.00214) RY*( 3) C 4 s( 5.79%)p15.82( 91.58%)d 0.46( 2.64%) -0.0000 -0.0039 0.2130 -0.1114 0.0087 -0.0000 -0.0000 -0.0000 -0.0000 0.0218 -0.1363 -0.0491 -0.0518 -0.0608 -0.9135 -0.0723 0.2196 -0.0000 -0.0000 -0.0000 -0.0000 -0.1013 -0.0470 -0.1031 0.0478 0.0087 -0.0301 92. (0.00094) RY*( 4) C 4 s( 33.48%)p 0.77( 25.87%)d 1.21( 40.65%) -0.0000 0.0163 0.5783 0.0071 0.0101 0.0000 0.0000 0.0000 0.0000 -0.0133 0.1682 0.2569 0.0424 0.0029 0.0750 -0.3931 -0.0480 0.0000 0.0000 0.0000 0.0000 -0.1598 0.3473 0.3383 -0.1172 0.3373 -0.1356 93. (0.00057) RY*( 5) C 4 s( 0.00%)p 1.00( 17.99%)d 4.56( 82.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0026 -0.0711 0.3962 -0.1335 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5901 0.0373 0.6202 0.2931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94. (0.00036) RY*( 6) C 4 s( 27.65%)p 0.77( 21.34%)d 1.84( 51.00%) -0.0000 0.0118 -0.0123 0.5241 -0.0400 0.0000 0.0000 0.0000 0.0000 -0.0129 0.0624 -0.2108 0.2498 0.0106 -0.0869 0.1629 0.2613 0.0000 0.0000 0.0000 0.0000 0.2390 -0.3586 0.3690 -0.2438 0.3497 -0.0803 95. (0.00016) RY*( 7) C 4 s( 27.27%)p 0.30( 8.09%)d 2.37( 64.64%) -0.0000 0.0137 0.4838 0.1706 -0.0969 -0.0000 -0.0000 -0.0000 -0.0000 -0.0239 0.1541 0.0691 0.0848 0.0080 0.0614 -0.1120 0.1680 -0.0000 -0.0000 -0.0000 -0.0000 0.5215 -0.0753 -0.1060 0.2049 -0.4612 0.3206 96. (0.00010) RY*( 8) C 4 s( 1.48%)p19.46( 28.79%)d47.12( 69.73%) -0.0000 0.0384 -0.0225 0.0898 0.0690 -0.0000 -0.0000 -0.0000 -0.0000 -0.0185 0.0108 0.3643 0.1116 -0.0194 -0.1584 0.2549 -0.2277 -0.0000 -0.0000 -0.0000 -0.0000 -0.2637 -0.0874 0.4991 -0.2265 -0.5643 0.0366 97. (0.00008) RY*( 9) C 4 s( 26.21%)p 0.52( 13.51%)d 2.30( 60.28%) 98. (0.00005) RY*(10) C 4 s( 1.76%)p47.38( 83.28%)d 8.51( 14.97%) 99. (0.00002) RY*(11) C 4 s( 18.95%)p 3.27( 61.91%)d 1.01( 19.14%) 100. (0.00000) RY*(12) C 4 s( 4.55%)p15.82( 71.94%)d 5.17( 23.51%) 101. (0.00000) RY*(13) C 4 s( 0.00%)p 1.00( 34.87%)d 1.87( 65.13%) 102. (0.00000) RY*(14) C 4 s( 0.00%)p 1.00( 0.66%)d99.99( 99.34%) 103. (0.00000) RY*(15) C 4 s( 0.00%)p 1.00( 68.07%)d 0.47( 31.93%) 104. (0.00000) RY*(16) C 4 s( 0.00%)p 1.00( 1.90%)d51.52( 98.10%) 105. (0.00000) RY*(17) C 4 s( 12.64%)p 6.52( 82.39%)d 0.39( 4.96%) 106. (0.00000) RY*(18) C 4 s( 14.03%)p 0.95( 13.38%)d 5.17( 72.59%) 107. (0.00000) RY*(19) C 4 s( 0.00%)p 1.00( 98.58%)d 0.01( 1.42%) 108. (0.00000) RY*(20) C 4 s( 1.90%)p 1.53( 2.91%)d50.04( 95.19%) 109. (0.00000) RY*(21) C 4 s( 95.33%)p 0.03( 3.15%)d 0.02( 1.52%) 110. (0.00001) RY*(22) C 4 s( 16.74%)p 0.64( 10.76%)d 4.33( 72.50%) 111. (0.00847) RY*( 1) S 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112. (0.00494) RY*( 2) S 5 s( 0.00%)p 1.00( 50.46%)d 0.98( 49.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0067 0.7030 0.0958 -0.0328 -0.0058 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 -0.7028 0.0377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. (0.00308) RY*( 3) S 5 s( 1.00%)p38.03( 37.97%)d61.13( 61.04%) 0.0000 -0.0000 0.0027 0.0716 0.0696 -0.0004 -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 -0.0126 0.5959 -0.0575 0.1448 -0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3701 -0.0836 -0.6796 -0.0669 114. (0.00096) RY*( 4) S 5 s( 0.00%)p 1.00( 26.59%)d 2.76( 73.41%) 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 0.1030 0.0200 0.4965 0.0915 -0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.8376 0.1802 0.0000 -0.0000 -0.0000 0.0000 115. (0.00090) RY*( 5) S 5 s( 37.45%)p 0.61( 22.93%)d 1.06( 39.62%) 0.0000 0.0000 -0.0142 0.4363 0.4288 0.0038 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 0.0114 -0.4367 -0.0963 0.1690 -0.0255 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.6024 0.0382 0.0899 -0.1541 116. (0.00041) RY*( 6) S 5 s( 0.00%)p 1.00( 84.50%)d 0.18( 15.50%) -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 -0.1024 0.7027 0.5704 0.1216 -0.0241 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3787 0.1076 0.0000 -0.0000 0.0000 -0.0000 117. (0.00040) RY*( 7) S 5 s( 29.63%)p 0.56( 16.70%)d 1.81( 53.68%) 0.0000 -0.0000 0.0338 0.5097 0.1868 0.0208 -0.0008 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 -0.0879 -0.1601 -0.3563 -0.0814 -0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5070 0.0874 -0.3755 0.3620 118. (0.00022) RY*( 8) S 5 s( 0.00%)p 1.00( 91.21%)d 0.10( 8.79%) -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 -0.0134 0.5709 -0.6107 0.4616 -0.0013 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2960 0.0166 0.0000 -0.0000 0.0000 -0.0000 119. (0.00004) RY*( 9) S 5 s( 50.87%)p 0.78( 39.83%)d 0.18( 9.30%) 120. (0.00001) RY*(10) S 5 s( 7.42%)p 2.27( 16.83%)d10.21( 75.75%) 121. (0.00000) RY*(11) S 5 s( 0.00%)p 1.00( 96.19%)d 0.04( 3.81%) 122. (0.00000) RY*(12) S 5 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 123. (0.00001) RY*(13) S 5 s( 60.38%)p 0.42( 25.37%)d 0.24( 14.26%) 124. (0.00000) RY*(14) S 5 s( 1.28%)p43.45( 55.82%)d33.39( 42.90%) 125. (0.00001) RY*(15) S 5 s( 10.87%)p 7.65( 83.12%)d 0.55( 6.02%) 126. (0.00000) RY*(16) S 5 s( 0.21%)p99.99( 99.56%)d 1.09( 0.23%) 127. (0.00000) RY*(17) S 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 128. (0.00000) RY*(18) S 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 129. (0.00000) RY*(19) S 5 s( 0.00%)p 1.00( 49.64%)d 1.01( 50.36%) 130. (0.00000) RY*(20) S 5 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 131. (0.00000) RY*(21) S 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 132. (0.00000) RY*(22) S 5 s( 0.00%)p 1.00( 3.00%)d32.37( 97.00%) 133. (0.00000) RY*(23) S 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 134. (0.00001) RY*(24) S 5 s( 3.26%)p 0.52( 1.70%)d29.12( 95.04%) 135. (0.00000) RY*(25) S 5 s( 97.27%)p 0.01( 1.25%)d 0.02( 1.48%) 136. (0.00000) RY*(26) S 5 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 137. (0.00050) RY*( 1) H 6 s( 93.36%)p 0.07( 6.64%) 0.0045 0.9660 -0.0216 0.0000 0.2129 -0.1451 138. (0.00033) RY*( 2) H 6 s( 98.55%)p 0.01( 1.45%) -0.0004 0.0331 0.9922 0.0000 0.0302 0.1166 139. (0.00027) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 140. (0.00006) RY*( 4) H 6 s( 5.29%)p17.89( 94.71%) 141. (0.00004) RY*( 5) H 6 s( 2.85%)p34.11( 97.15%) 142. (0.00051) RY*( 1) H 7 s( 99.13%)p 0.01( 0.87%) 0.0025 0.9956 0.0094 0.0000 0.0735 -0.0577 143. (0.00023) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 144. (0.00021) RY*( 3) H 7 s( 94.49%)p 0.06( 5.51%) 0.0037 -0.0311 0.9716 0.0000 0.1672 -0.1646 145. (0.00005) RY*( 4) H 7 s( 2.45%)p39.78( 97.55%) 146. (0.00004) RY*( 5) H 7 s( 3.97%)p24.16( 96.03%) 147. (0.00051) RY*( 1) H 8 s( 99.13%)p 0.01( 0.87%) 0.0025 0.9956 0.0094 0.0000 -0.0735 -0.0577 148. (0.00023) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 149. (0.00021) RY*( 3) H 8 s( 94.49%)p 0.06( 5.51%) 0.0037 -0.0311 0.9716 0.0000 -0.1672 -0.1646 150. (0.00005) RY*( 4) H 8 s( 2.45%)p39.78( 97.55%) 151. (0.00004) RY*( 5) H 8 s( 3.97%)p24.16( 96.03%) 152. (0.00050) RY*( 1) H 9 s( 93.36%)p 0.07( 6.64%) 0.0045 0.9660 -0.0216 0.0000 -0.2129 -0.1451 153. (0.00033) RY*( 2) H 9 s( 98.55%)p 0.01( 1.45%) -0.0004 0.0331 0.9922 0.0000 -0.0302 0.1166 154. (0.00027) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 155. (0.00006) RY*( 4) H 9 s( 5.29%)p17.89( 94.71%) 156. (0.00004) RY*( 5) H 9 s( 2.85%)p34.11( 97.15%) 157. (0.01449) BD*( 1) C 1 - C 2 ( 49.96%) 0.7068* C 1 s( 40.36%)p 1.47( 59.48%)d 0.00( 0.16%) -0.0001 -0.6351 0.0151 0.0010 -0.0009 -0.0000 -0.0000 -0.0000 -0.0000 -0.2651 -0.0264 -0.0133 -0.0039 0.7225 -0.0399 0.0036 0.0050 -0.0000 -0.0000 -0.0000 -0.0000 0.0184 0.0067 0.0205 -0.0050 -0.0273 -0.0058 ( 50.04%) -0.7074* C 2 s( 35.46%)p 1.82( 64.41%)d 0.00( 0.13%) 0.0000 -0.5950 0.0219 -0.0044 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.3588 -0.0426 -0.0001 -0.0001 -0.7164 0.0100 0.0128 -0.0017 -0.0000 -0.0000 -0.0000 -0.0000 0.0098 0.0086 0.0162 -0.0071 -0.0289 -0.0041 158. (0.30459) BD*( 2) C 1 - C 2 ( 46.72%) 0.6836* C 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9991 -0.0254 0.0166 -0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0264 0.0013 0.0021 0.0112 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 ( 53.28%) -0.7299* 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 -0.9994 -0.0203 -0.0205 -0.0017 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0006 0.0036 -0.0182 -0.0085 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 159. (0.01998) BD*( 1) C 1 - S 5 ( 48.80%) 0.6986* C 1 s( 25.74%)p 2.87( 73.96%)d 0.01( 0.30%) 0.0001 -0.5071 -0.0047 0.0134 0.0013 -0.0000 -0.0000 -0.0000 -0.0000 -0.5603 -0.0173 -0.0195 -0.0010 -0.6504 0.0447 -0.0074 0.0035 -0.0000 -0.0000 -0.0000 -0.0000 -0.0349 -0.0033 0.0394 -0.0091 -0.0104 0.0022 ( 51.20%) -0.7156* S 5 s( 19.16%)p 4.16( 79.78%)d 0.06( 1.06%) 0.0000 -0.0001 -0.4350 0.0480 -0.0021 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6995 0.0575 -0.0022 0.0014 0.0005 0.0000 0.5524 0.0012 -0.0048 -0.0051 -0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.0859 -0.0015 0.0465 -0.0002 -0.0325 0.0042 160. (0.01358) BD*( 1) C 1 - H 9 ( 38.47%) 0.6202* C 1 s( 33.65%)p 1.97( 66.31%)d 0.00( 0.04%) -0.0002 0.5799 0.0074 0.0117 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.7833 0.0009 0.0025 0.0020 0.2227 0.0016 -0.0011 -0.0021 -0.0000 -0.0000 -0.0000 -0.0000 -0.0076 -0.0056 -0.0126 -0.0097 -0.0065 -0.0058 ( 61.53%) -0.7844* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0004 0.0017 -0.0000 0.0225 -0.0046 161. (0.01559) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 33.79%)p 1.96( 66.07%)d 0.00( 0.14%) 0.0001 0.5812 -0.0055 -0.0056 0.0001 0.0000 0.0000 0.0000 0.0000 0.8077 -0.0118 -0.0147 0.0012 -0.0777 0.0430 -0.0043 0.0015 0.0000 0.0000 0.0000 0.0000 0.0069 -0.0037 -0.0351 0.0013 -0.0013 -0.0120 ( 50.00%) -0.7071* C 3 s( 33.79%)p 1.96( 66.07%)d 0.00( 0.14%) 0.0001 0.5812 -0.0055 -0.0056 0.0001 0.0000 0.0000 0.0000 0.0000 -0.8077 0.0118 0.0147 -0.0012 -0.0777 0.0430 -0.0043 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0069 0.0037 -0.0351 0.0013 -0.0013 -0.0120 162. (0.01635) BD*( 1) C 2 - H 8 ( 39.04%) 0.6248* C 2 s( 30.64%)p 2.26( 69.32%)d 0.00( 0.04%) -0.0004 0.5531 0.0210 0.0005 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.4641 -0.0070 0.0005 0.0015 -0.6911 -0.0098 0.0002 0.0027 -0.0000 -0.0000 -0.0000 -0.0000 0.0141 0.0098 -0.0034 -0.0019 0.0088 0.0053 ( 60.96%) -0.7808* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0006 0.0014 -0.0000 0.0123 0.0181 163. (0.01449) BD*( 1) C 3 - C 4 ( 50.04%) 0.7074* C 3 s( 35.46%)p 1.82( 64.41%)d 0.00( 0.13%) -0.0000 0.5950 -0.0219 0.0044 0.0001 0.0000 0.0000 0.0000 0.0000 0.3588 -0.0426 -0.0001 -0.0001 0.7164 -0.0100 -0.0128 0.0017 0.0000 0.0000 0.0000 0.0000 0.0098 0.0086 -0.0162 0.0071 0.0289 0.0041 ( 49.96%) -0.7068* C 4 s( 40.36%)p 1.47( 59.48%)d 0.00( 0.16%) 0.0001 0.6351 -0.0151 -0.0010 0.0009 0.0000 0.0000 0.0000 0.0000 -0.2651 -0.0264 -0.0133 -0.0039 -0.7225 0.0399 -0.0036 -0.0050 0.0000 0.0000 0.0000 0.0000 0.0184 0.0067 -0.0205 0.0050 0.0273 0.0058 164. (0.30459) BD*( 2) C 3 - C 4 ( 53.28%) 0.7299* 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 0.9994 0.0203 0.0205 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0036 0.0182 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 46.72%) -0.6836* C 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0254 -0.0166 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0264 0.0013 -0.0021 -0.0112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 165. (0.01635) BD*( 1) C 3 - H 7 ( 39.04%) 0.6248* C 3 s( 30.64%)p 2.26( 69.32%)d 0.00( 0.04%) -0.0004 0.5531 0.0210 0.0005 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.4641 0.0070 -0.0005 -0.0015 -0.6911 -0.0098 0.0002 0.0027 -0.0000 -0.0000 -0.0000 -0.0000 -0.0141 -0.0098 -0.0034 -0.0019 0.0088 0.0053 ( 60.96%) -0.7808* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0006 0.0014 -0.0000 -0.0123 0.0181 166. (0.01998) BD*( 1) C 4 - S 5 ( 48.80%) 0.6986* C 4 s( 25.74%)p 2.87( 73.96%)d 0.01( 0.30%) 0.0001 -0.5071 -0.0047 0.0134 0.0013 -0.0000 -0.0000 -0.0000 -0.0000 0.5603 0.0173 0.0195 0.0010 -0.6504 0.0447 -0.0074 0.0035 -0.0000 -0.0000 -0.0000 -0.0000 0.0349 0.0033 0.0394 -0.0091 -0.0104 0.0022 ( 51.20%) -0.7156* S 5 s( 19.16%)p 4.16( 79.78%)d 0.06( 1.06%) 0.0000 -0.0001 -0.4350 0.0480 -0.0021 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.6995 -0.0575 0.0022 -0.0014 -0.0005 0.0000 0.5524 0.0012 -0.0048 -0.0051 -0.0006 -0.0000 -0.0000 -0.0000 -0.0000 0.0859 0.0015 0.0465 -0.0002 -0.0325 0.0042 167. (0.01358) BD*( 1) C 4 - H 6 ( 38.47%) 0.6202* C 4 s( 33.65%)p 1.97( 66.31%)d 0.00( 0.04%) 0.0002 -0.5799 -0.0074 -0.0117 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.7833 0.0009 0.0025 0.0020 -0.2227 -0.0016 0.0011 0.0021 -0.0000 -0.0000 -0.0000 -0.0000 -0.0076 -0.0056 0.0126 0.0097 0.0065 0.0058 ( 61.53%) -0.7844* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0004 -0.0017 -0.0000 0.0225 0.0046 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 2 157.3 90.0 155.9 90.0 1.3 24.4 270.0 1.7 2. BD ( 2) C 1 - C 2 157.3 90.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 1) C 1 - S 5 45.8 90.0 44.5 90.0 1.4 125.7 270.0 8.5 5. BD ( 1) C 2 - C 3 90.0 90.0 92.7 90.0 2.7 92.7 270.0 2.7 7. BD ( 1) C 3 - C 4 22.7 90.0 24.4 90.0 1.7 155.9 270.0 1.3 8. BD ( 2) C 3 - C 4 22.7 90.0 90.0 0.0 90.0 90.0 0.0 90.0 10. BD ( 1) C 4 - S 5 45.8 270.0 44.5 270.0 1.4 125.7 90.0 8.5 21. LP ( 1) S 5 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 2) S 5 -- -- 90.0 0.0 -- -- -- -- 158. BD*( 2) C 1 - C 2 157.3 90.0 90.0 0.0 90.0 90.0 0.0 90.0 164. BD*( 2) C 3 - C 4 22.7 90.0 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 / 67. RY*( 1) C 3 1.31 2.10 0.047 1. BD ( 1) C 1 - C 2 / 68. RY*( 2) C 3 0.89 1.79 0.036 1. BD ( 1) C 1 - C 2 /160. BD*( 1) C 1 - H 9 1.66 1.17 0.039 1. BD ( 1) C 1 - C 2 /161. BD*( 1) C 2 - C 3 2.60 1.26 0.051 1. BD ( 1) C 1 - C 2 /162. BD*( 1) C 2 - H 8 1.44 1.17 0.037 1. BD ( 1) C 1 - C 2 /165. BD*( 1) C 3 - H 7 2.99 1.17 0.053 2. BD ( 2) C 1 - C 2 / 69. RY*( 3) C 3 1.03 0.76 0.026 2. BD ( 2) C 1 - C 2 /111. RY*( 1) S 5 1.27 0.88 0.031 2. BD ( 2) C 1 - C 2 /112. RY*( 2) S 5 2.28 0.67 0.036 2. BD ( 2) C 1 - C 2 /164. BD*( 2) C 3 - C 4 15.53 0.29 0.063 3. BD ( 1) C 1 - S 5 / 46. RY*( 2) C 2 2.08 1.72 0.054 3. BD ( 1) C 1 - S 5 /162. BD*( 1) C 2 - H 8 4.54 1.10 0.063 3. BD ( 1) C 1 - S 5 /167. BD*( 1) C 4 - H 6 3.10 1.09 0.052 4. BD ( 1) C 1 - H 9 / 45. RY*( 1) C 2 1.99 1.92 0.055 4. BD ( 1) C 1 - H 9 /113. RY*( 3) S 5 0.60 1.29 0.025 4. BD ( 1) C 1 - H 9 /157. BD*( 1) C 1 - C 2 1.61 1.14 0.038 4. BD ( 1) C 1 - H 9 /161. BD*( 1) C 2 - C 3 2.94 1.08 0.050 4. BD ( 1) C 1 - H 9 /166. BD*( 1) C 4 - S 5 0.61 0.78 0.019 5. BD ( 1) C 2 - C 3 / 23. RY*( 1) C 1 1.35 1.74 0.044 5. BD ( 1) C 2 - C 3 / 26. RY*( 4) C 1 0.56 1.84 0.029 5. BD ( 1) C 2 - C 3 / 89. RY*( 1) C 4 1.35 1.74 0.044 5. BD ( 1) C 2 - C 3 / 92. RY*( 4) C 4 0.56 1.84 0.029 5. BD ( 1) C 2 - C 3 /157. BD*( 1) C 1 - C 2 2.69 1.26 0.052 5. BD ( 1) C 2 - C 3 /160. BD*( 1) C 1 - H 9 4.05 1.10 0.060 5. BD ( 1) C 2 - C 3 /162. BD*( 1) C 2 - H 8 0.89 1.10 0.028 5. BD ( 1) C 2 - C 3 /163. BD*( 1) C 3 - C 4 2.69 1.26 0.052 5. BD ( 1) C 2 - C 3 /165. BD*( 1) C 3 - H 7 0.89 1.10 0.028 5. BD ( 1) C 2 - C 3 /167. BD*( 1) C 4 - H 6 4.05 1.10 0.060 6. BD ( 1) C 2 - H 8 / 23. RY*( 1) C 1 0.80 1.60 0.032 6. BD ( 1) C 2 - H 8 / 25. RY*( 3) C 1 0.69 1.38 0.028 6. BD ( 1) C 2 - H 8 / 67. RY*( 1) C 3 1.16 1.89 0.042 6. BD ( 1) C 2 - H 8 /157. BD*( 1) C 1 - C 2 1.49 1.12 0.037 6. BD ( 1) C 2 - H 8 /159. BD*( 1) C 1 - S 5 4.55 0.75 0.052 6. BD ( 1) C 2 - H 8 /163. BD*( 1) C 3 - C 4 1.94 1.12 0.042 7. BD ( 1) C 3 - C 4 / 45. RY*( 1) C 2 1.31 2.10 0.047 7. BD ( 1) C 3 - C 4 / 46. RY*( 2) C 2 0.89 1.79 0.036 7. BD ( 1) C 3 - C 4 /161. BD*( 1) C 2 - C 3 2.60 1.26 0.051 7. BD ( 1) C 3 - C 4 /162. BD*( 1) C 2 - H 8 2.99 1.17 0.053 7. BD ( 1) C 3 - C 4 /165. BD*( 1) C 3 - H 7 1.44 1.17 0.037 7. BD ( 1) C 3 - C 4 /167. BD*( 1) C 4 - H 6 1.66 1.17 0.039 8. BD ( 2) C 3 - C 4 / 47. RY*( 3) C 2 1.03 0.76 0.026 8. BD ( 2) C 3 - C 4 /111. RY*( 1) S 5 1.27 0.88 0.031 8. BD ( 2) C 3 - C 4 /112. RY*( 2) S 5 2.28 0.67 0.036 8. BD ( 2) C 3 - C 4 /158. BD*( 2) C 1 - C 2 15.53 0.29 0.063 9. BD ( 1) C 3 - H 7 / 45. RY*( 1) C 2 1.16 1.89 0.042 9. BD ( 1) C 3 - H 7 / 89. RY*( 1) C 4 0.80 1.60 0.032 9. BD ( 1) C 3 - H 7 / 91. RY*( 3) C 4 0.69 1.38 0.028 9. BD ( 1) C 3 - H 7 /157. BD*( 1) C 1 - C 2 1.94 1.12 0.042 9. BD ( 1) C 3 - H 7 /163. BD*( 1) C 3 - C 4 1.49 1.12 0.037 9. BD ( 1) C 3 - H 7 /166. BD*( 1) C 4 - S 5 4.55 0.75 0.052 10. BD ( 1) C 4 - S 5 / 68. RY*( 2) C 3 2.08 1.72 0.054 10. BD ( 1) C 4 - S 5 /160. BD*( 1) C 1 - H 9 3.10 1.09 0.052 10. BD ( 1) C 4 - S 5 /165. BD*( 1) C 3 - H 7 4.54 1.10 0.063 11. BD ( 1) C 4 - H 6 / 67. RY*( 1) C 3 1.99 1.92 0.055 11. BD ( 1) C 4 - H 6 /113. RY*( 3) S 5 0.60 1.29 0.025 11. BD ( 1) C 4 - H 6 /159. BD*( 1) C 1 - S 5 0.61 0.78 0.019 11. BD ( 1) C 4 - H 6 /161. BD*( 1) C 2 - C 3 2.94 1.08 0.050 11. BD ( 1) C 4 - H 6 /163. BD*( 1) C 3 - C 4 1.61 1.14 0.038 12. CR ( 1) C 1 / 45. RY*( 1) C 2 0.54 11.43 0.070 12. CR ( 1) C 1 / 46. RY*( 2) C 2 2.02 11.13 0.134 12. CR ( 1) C 1 /153. RY*( 2) H 9 0.73 11.77 0.083 12. CR ( 1) C 1 /157. BD*( 1) C 1 - C 2 0.89 10.66 0.087 12. CR ( 1) C 1 /159. BD*( 1) C 1 - S 5 0.83 10.30 0.083 12. CR ( 1) C 1 /161. BD*( 1) C 2 - C 3 0.61 10.59 0.072 12. CR ( 1) C 1 /162. BD*( 1) C 2 - H 8 0.57 10.50 0.069 13. CR ( 1) C 2 / 25. RY*( 3) C 1 2.10 10.88 0.135 13. CR ( 1) C 2 / 68. RY*( 2) C 3 1.08 11.09 0.098 13. CR ( 1) C 2 /157. BD*( 1) C 1 - C 2 0.71 10.62 0.078 13. CR ( 1) C 2 /160. BD*( 1) C 1 - H 9 0.81 10.46 0.082 14. CR ( 1) C 3 / 46. RY*( 2) C 2 1.08 11.09 0.098 14. CR ( 1) C 3 / 91. RY*( 3) C 4 2.10 10.88 0.135 14. CR ( 1) C 3 /163. BD*( 1) C 3 - C 4 0.71 10.62 0.078 14. CR ( 1) C 3 /167. BD*( 1) C 4 - H 6 0.81 10.46 0.082 15. CR ( 1) C 4 / 67. RY*( 1) C 3 0.54 11.43 0.070 15. CR ( 1) C 4 / 68. RY*( 2) C 3 2.02 11.13 0.134 15. CR ( 1) C 4 /138. RY*( 2) H 6 0.73 11.77 0.083 15. CR ( 1) C 4 /161. BD*( 1) C 2 - C 3 0.61 10.59 0.072 15. CR ( 1) C 4 /163. BD*( 1) C 3 - C 4 0.89 10.66 0.087 15. CR ( 1) C 4 /165. BD*( 1) C 3 - H 7 0.57 10.50 0.069 15. CR ( 1) C 4 /166. BD*( 1) C 4 - S 5 0.83 10.30 0.083 17. CR ( 2) S 5 / 23. RY*( 1) C 1 0.98 9.91 0.088 17. CR ( 2) S 5 / 25. RY*( 3) C 1 0.80 9.69 0.079 17. CR ( 2) S 5 / 89. RY*( 1) C 4 0.98 9.91 0.088 17. CR ( 2) S 5 / 91. RY*( 3) C 4 0.80 9.69 0.079 17. CR ( 2) S 5 /160. BD*( 1) C 1 - H 9 0.51 9.27 0.062 17. CR ( 2) S 5 /167. BD*( 1) C 4 - H 6 0.51 9.27 0.062 21. LP ( 1) S 5 / 23. RY*( 1) C 1 0.90 1.71 0.035 21. LP ( 1) S 5 / 25. RY*( 3) C 1 0.63 1.49 0.027 21. LP ( 1) S 5 / 89. RY*( 1) C 4 0.90 1.71 0.035 21. LP ( 1) S 5 / 91. RY*( 3) C 4 0.63 1.49 0.027 21. LP ( 1) S 5 /157. BD*( 1) C 1 - C 2 1.93 1.22 0.043 21. LP ( 1) S 5 /163. BD*( 1) C 3 - C 4 1.93 1.22 0.043 22. LP ( 2) S 5 / 27. RY*( 5) C 1 0.56 1.62 0.030 22. LP ( 2) S 5 / 93. RY*( 5) C 4 0.56 1.62 0.030 22. LP ( 2) S 5 /112. RY*( 2) S 5 1.31 0.64 0.029 22. LP ( 2) S 5 /158. BD*( 2) C 1 - C 2 22.09 0.26 0.069 22. LP ( 2) S 5 /164. BD*( 2) C 3 - C 4 22.09 0.26 0.069 158. BD*( 2) C 1 - C 2 / 24. RY*( 2) C 1 2.20 0.54 0.079 158. BD*( 2) C 1 - C 2 / 47. RY*( 3) C 2 2.38 0.47 0.076 158. BD*( 2) C 1 - C 2 /111. RY*( 1) S 5 0.51 0.59 0.039 158. BD*( 2) C 1 - C 2 /112. RY*( 2) S 5 0.59 0.38 0.034 164. BD*( 2) C 3 - C 4 / 69. RY*( 3) C 3 2.38 0.47 0.076 164. BD*( 2) C 3 - C 4 / 90. RY*( 2) C 4 2.20 0.54 0.079 164. BD*( 2) C 3 - C 4 /111. RY*( 1) S 5 0.51 0.59 0.039 164. BD*( 2) C 3 - C 4 /112. RY*( 2) S 5 0.59 0.38 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H4S) 1. BD ( 1) C 1 - C 2 1.98543 -0.73693 165(v),161(g),160(g),162(g) 67(v),68(v) 2. BD ( 2) C 1 - C 2 1.87725 -0.27794 164(v),112(v),111(v),69(v) 3. BD ( 1) C 1 - S 5 1.98155 -0.66531 162(v),167(v),46(v) 4. BD ( 1) C 1 - H 9 1.98447 -0.55505 161(v),45(v),157(g),166(v) 113(v) 5. BD ( 1) C 2 - C 3 1.97608 -0.67156 160(v),167(v),157(g),163(g) 23(v),89(v),162(g),165(g) 26(v),92(v) 6. BD ( 1) C 2 - H 8 1.97532 -0.52967 159(v),163(v),157(g),67(v) 23(v),25(v) 7. BD ( 1) C 3 - C 4 1.98543 -0.73693 162(v),161(g),167(g),165(g) 45(v),46(v) 8. BD ( 2) C 3 - C 4 1.87725 -0.27794 158(v),112(v),111(v),47(v) 9. BD ( 1) C 3 - H 7 1.97532 -0.52967 166(v),157(v),163(g),45(v) 89(v),91(v) 10. BD ( 1) C 4 - S 5 1.98155 -0.66531 165(v),160(v),68(v) 11. BD ( 1) C 4 - H 6 1.98447 -0.55505 161(v),67(v),163(g),159(v) 113(v) 12. CR ( 1) C 1 1.99911 -10.07296 46(v),157(g),159(g),153(v) 161(v),162(v),45(v) 13. CR ( 1) C 2 1.99909 -10.03127 25(v),68(v),160(v),157(g) 14. CR ( 1) C 3 1.99909 -10.03127 91(v),46(v),167(v),163(g) 15. CR ( 1) C 4 1.99911 -10.07296 68(v),163(g),166(g),138(v) 161(v),165(v),67(v) 16. CR ( 1) S 5 2.00000 -87.72394 17. CR ( 2) S 5 1.99924 -8.84147 23(v),89(v),25(v),91(v) 160(v),167(v) 18. CR ( 3) S 5 1.99994 -5.91515 19. CR ( 4) S 5 1.99986 -5.91909 20. CR ( 5) S 5 1.99985 -5.91612 21. LP ( 1) S 5 1.98589 -0.63853 157(v),163(v),23(v),89(v) 25(v),91(v) 22. LP ( 2) S 5 1.61288 -0.24724 158(v),164(v),112(g),27(v) 93(v) 23. RY*( 1) C 1 0.00415 1.07129 24. RY*( 2) C 1 0.00229 0.55266 25. RY*( 3) C 1 0.00214 0.84668 26. RY*( 4) C 1 0.00094 1.17201 27. RY*( 5) C 1 0.00057 1.37703 28. RY*( 6) C 1 0.00036 1.90411 29. RY*( 7) C 1 0.00016 1.73320 30. RY*( 8) C 1 0.00010 1.63606 31. RY*( 9) C 1 0.00008 2.56852 32. RY*( 10) C 1 0.00005 1.21937 33. RY*( 11) C 1 0.00002 1.45132 34. RY*( 12) C 1 0.00000 2.32419 35. RY*( 13) C 1 0.00000 1.00948 36. RY*( 14) C 1 0.00000 3.15563 37. RY*( 15) C 1 0.00000 0.52196 38. RY*( 16) C 1 0.00000 2.66507 39. RY*( 17) C 1 0.00000 2.44470 40. RY*( 18) C 1 0.00000 2.95374 41. RY*( 19) C 1 0.00000 2.67439 42. RY*( 20) C 1 0.00000 3.25721 43. RY*( 21) C 1 0.00000 21.17766 44. RY*( 22) C 1 0.00001 2.77570 45. RY*( 1) C 2 0.00500 1.36075 46. RY*( 2) C 2 0.00247 1.05476 47. RY*( 3) C 2 0.00123 0.48430 48. RY*( 4) C 2 0.00094 1.02188 49. RY*( 5) C 2 0.00065 1.57177 50. RY*( 6) C 2 0.00046 2.82885 51. RY*( 7) C 2 0.00024 1.92600 52. RY*( 8) C 2 0.00012 1.82005 53. RY*( 9) C 2 0.00008 1.48306 54. RY*( 10) C 2 0.00005 1.52393 55. RY*( 11) C 2 0.00000 2.79622 56. RY*( 12) C 2 0.00000 21.87035 57. RY*( 13) C 2 0.00000 2.33898 58. RY*( 14) C 2 0.00000 1.47993 59. RY*( 15) C 2 0.00000 1.21112 60. RY*( 16) C 2 0.00000 2.96010 61. RY*( 17) C 2 0.00001 1.34180 62. RY*( 18) C 2 0.00000 3.00979 63. RY*( 19) C 2 0.00000 2.36561 64. RY*( 20) C 2 0.00000 3.29808 65. RY*( 21) C 2 0.00000 0.44729 66. RY*( 22) C 2 0.00000 2.82229 67. RY*( 1) C 3 0.00500 1.36075 68. RY*( 2) C 3 0.00247 1.05476 69. RY*( 3) C 3 0.00123 0.48430 70. RY*( 4) C 3 0.00094 1.02188 71. RY*( 5) C 3 0.00065 1.57177 72. RY*( 6) C 3 0.00046 2.82885 73. RY*( 7) C 3 0.00024 1.92600 74. RY*( 8) C 3 0.00012 1.82005 75. RY*( 9) C 3 0.00008 1.48306 76. RY*( 10) C 3 0.00005 1.52393 77. RY*( 11) C 3 0.00000 2.79622 78. RY*( 12) C 3 0.00000 21.87035 79. RY*( 13) C 3 0.00000 2.33898 80. RY*( 14) C 3 0.00000 1.47993 81. RY*( 15) C 3 0.00000 1.21112 82. RY*( 16) C 3 0.00000 2.96010 83. RY*( 17) C 3 0.00001 1.34180 84. RY*( 18) C 3 0.00000 3.00979 85. RY*( 19) C 3 0.00000 2.36561 86. RY*( 20) C 3 0.00000 3.29808 87. RY*( 21) C 3 0.00000 0.44729 88. RY*( 22) C 3 0.00000 2.82229 89. RY*( 1) C 4 0.00415 1.07129 90. RY*( 2) C 4 0.00229 0.55266 91. RY*( 3) C 4 0.00214 0.84668 92. RY*( 4) C 4 0.00094 1.17201 93. RY*( 5) C 4 0.00057 1.37703 94. RY*( 6) C 4 0.00036 1.90411 95. RY*( 7) C 4 0.00016 1.73320 96. RY*( 8) C 4 0.00010 1.63606 97. RY*( 9) C 4 0.00008 2.56852 98. RY*( 10) C 4 0.00005 1.21937 99. RY*( 11) C 4 0.00002 1.45132 100. RY*( 12) C 4 0.00000 2.32419 101. RY*( 13) C 4 0.00000 1.00948 102. RY*( 14) C 4 0.00000 3.15563 103. RY*( 15) C 4 0.00000 0.52196 104. RY*( 16) C 4 0.00000 2.66507 105. RY*( 17) C 4 0.00000 2.44470 106. RY*( 18) C 4 0.00000 2.95374 107. RY*( 19) C 4 0.00000 2.67439 108. RY*( 20) C 4 0.00000 3.25721 109. RY*( 21) C 4 0.00000 21.17766 110. RY*( 22) C 4 0.00001 2.77570 111. RY*( 1) S 5 0.00847 0.60353 112. RY*( 2) S 5 0.00494 0.39590 113. RY*( 3) S 5 0.00308 0.73742 114. RY*( 4) S 5 0.00096 0.95108 115. RY*( 5) S 5 0.00090 0.59745 116. RY*( 6) S 5 0.00041 0.54193 117. RY*( 7) S 5 0.00040 0.64302 118. RY*( 8) S 5 0.00022 1.85503 119. RY*( 9) S 5 0.00004 1.48061 120. RY*( 10) S 5 0.00001 2.10090 121. RY*( 11) S 5 0.00000 1.71885 122. RY*( 12) S 5 0.00000 15.87950 123. RY*( 13) S 5 0.00001 0.92991 124. RY*( 14) S 5 0.00000 1.15863 125. RY*( 15) S 5 0.00001 1.73333 126. RY*( 16) S 5 0.00000 16.28697 127. RY*( 17) S 5 0.00000 0.35547 128. RY*( 18) S 5 0.00000 2.18415 129. RY*( 19) S 5 0.00000 0.55658 130. RY*( 20) S 5 0.00000 2.24796 131. RY*( 21) S 5 0.00000 2.16779 132. RY*( 22) S 5 0.00000 2.44009 133. RY*( 23) S 5 0.00000 16.52561 134. RY*( 24) S 5 0.00001 2.16081 135. RY*( 25) S 5 0.00000 14.08188 136. RY*( 26) S 5 0.00000 181.98461 137. RY*( 1) H 6 0.00050 1.41918 138. RY*( 2) H 6 0.00033 1.70001 139. RY*( 3) H 6 0.00027 1.85573 140. RY*( 4) H 6 0.00006 2.18490 141. RY*( 5) H 6 0.00004 2.77151 142. RY*( 1) H 7 0.00051 1.00916 143. RY*( 2) H 7 0.00023 1.91479 144. RY*( 3) H 7 0.00021 2.05736 145. RY*( 4) H 7 0.00005 2.61560 146. RY*( 5) H 7 0.00004 2.51987 147. RY*( 1) H 8 0.00051 1.00916 148. RY*( 2) H 8 0.00023 1.91479 149. RY*( 3) H 8 0.00021 2.05736 150. RY*( 4) H 8 0.00005 2.61560 151. RY*( 5) H 8 0.00004 2.51987 152. RY*( 1) H 9 0.00050 1.41918 153. RY*( 2) H 9 0.00033 1.70001 154. RY*( 3) H 9 0.00027 1.85573 155. RY*( 4) H 9 0.00006 2.18490 156. RY*( 5) H 9 0.00004 2.77151 157. BD*( 1) C 1 - C 2 0.01449 0.58635 158. BD*( 2) C 1 - C 2 0.30459 0.01331 164(v),47(g),24(g),112(v) 159. BD*( 1) C 1 - S 5 0.01998 0.22206 160. BD*( 1) C 1 - H 9 0.01358 0.42936 161. BD*( 1) C 2 - C 3 0.01559 0.52114 162. BD*( 1) C 2 - H 8 0.01635 0.43203 163. BD*( 1) C 3 - C 4 0.01449 0.58635 164. BD*( 2) C 3 - C 4 0.30459 0.01331 158(v),69(g),90(g),112(v) 165. BD*( 1) C 3 - H 7 0.01635 0.43203 166. BD*( 1) C 4 - S 5 0.01998 0.22206 167. BD*( 1) C 4 - H 6 0.01358 0.42936 ------------------------------- Total Lewis 43.17820 ( 98.1323%) Valence non-Lewis 0.75358 ( 1.7127%) Rydberg non-Lewis 0.06823 ( 0.1551%) ------------------------------- Total unit 1 44.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\SP\RB3LYP\6-311+G(2d,p)\C4H4S1\BESSELMAN\03-Apr-2 024\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Conne ctivity\\C4H4S thiophene C2v\\0,1\C\C,1,1.36390226\C,2,1.424232,1,112. 7148855\C,3,1.36390226,2,112.7148855,1,0.,0\S,4,1.727466755,3,111.4688 53,2,0.,0\H,4,1.07831597,3,128.3940353,2,180.,0\H,3,1.081606781,2,123. 9644274,1,180.,0\H,2,1.081606781,1,123.3206871,5,180.,0\H,1,1.07831597 ,2,128.3940353,3,180.,0\\Version=ES64L-G16RevC.01\State=1-A1\HF=-553.0 810175\RMSD=3.849e-09\Dipole=-0.0766353,0.,0.1830689\Quadrupole=2.6681 24,-3.6771095,1.0089855,0.,0.8421086,0.\PG=C02V [C2(S1),SGV(C4H4)]\\@ The archive entry for this job was punched. HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 22.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 22.4 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 08:23:54 2024.