Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/146428/Gau-2718131.inp" -scrdir="/scratch/webmo-1704971/146428/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2718132. 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-Aug-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; --------------------------- C6H4FCl chlorofluorobenzene --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 F 5 B7 6 A6 1 D5 0 H 4 B8 5 A7 6 D6 0 H 3 B9 4 A8 5 D7 0 Cl 2 B10 1 A9 6 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.38872 B2 1.38872 B3 1.39089 B4 1.3835 B5 1.39089 B6 1.08176 B7 1.35239 B8 1.08176 B9 1.0816 B10 1.75602 B11 1.0816 A1 121.13025 A2 119.53617 A3 118.73717 A4 119.53617 A5 121.27681 A6 118.83846 A7 119.98602 A8 120.35714 A9 119.43488 A10 120.10669 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 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 1.388724 3 6 0 1.188740 0.000000 2.106673 4 6 0 2.401295 0.000000 1.425284 5 6 0 2.386894 0.000000 0.041863 6 6 0 1.210138 0.000000 -0.685672 7 1 0 1.242997 0.000000 -1.766936 8 9 0 3.564709 0.000000 -0.622747 9 1 0 3.343838 0.000000 1.956155 10 1 0 1.169418 0.000000 3.188098 11 17 0 -1.529347 0.000000 2.251694 12 1 0 -0.935682 0.000000 -0.542542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388724 0.000000 3 C 2.418920 1.388724 0.000000 4 C 2.792427 2.401573 1.390892 0.000000 5 C 2.387261 2.740674 2.387261 1.383496 0.000000 6 C 1.390892 2.401573 2.792427 2.423838 1.383496 7 H 2.160348 3.391641 3.873989 3.395869 2.140153 8 F 3.618697 4.093063 3.618697 2.355412 1.352389 9 H 3.873989 3.391641 2.160348 1.081763 2.140153 10 H 3.395808 2.145994 1.081598 2.150589 3.373580 11 Cl 2.721953 1.756024 2.721953 4.016578 4.496698 12 H 1.081598 2.145994 3.395808 3.873984 3.373580 6 7 8 9 10 6 C 0.000000 7 H 1.081763 0.000000 8 F 2.355412 2.588343 0.000000 9 H 3.395869 4.274920 2.588343 0.000000 10 H 3.873984 4.955581 4.501106 2.499157 0.000000 11 Cl 4.016578 4.882139 5.849087 4.882139 2.856605 12 H 2.150589 2.499157 4.501106 4.955581 4.283588 11 12 11 Cl 0.000000 12 H 2.856605 0.000000 Stoichiometry C6H4ClF Framework group C2V[C2(FCCCl),SGV(C4H4)] Deg. of freedom 11 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 1.209460 0.257445 2 6 0 0.000000 -0.000000 0.939911 3 6 0 -0.000000 -1.209460 0.257445 4 6 0 -0.000000 -1.211919 -1.133445 5 6 0 -0.000000 0.000000 -1.800763 6 6 0 0.000000 1.211919 -1.133445 7 1 0 -0.000000 2.137460 -1.693432 8 9 0 -0.000000 0.000000 -3.153152 9 1 0 -0.000000 -2.137460 -1.693432 10 1 0 0.000000 -2.141794 0.805721 11 17 0 0.000000 -0.000000 2.695935 12 1 0 0.000000 2.141794 0.805721 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6904160 0.9498536 0.8139824 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 0.4563240000D+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 **** 6 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 **** 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 6 1.00 0.000000000000 0.1142710000D+05 0.1800930156D-02 0.1722350000D+04 0.1374190119D-01 0.3957460000D+03 0.6813340591D-01 0.1151390000D+03 0.2333250202D+00 0.3360260000D+02 0.5890860511D+00 0.4919010000D+01 0.2995050260D+00 SP 3 1.00 0.000000000000 0.5544410000D+02 0.1145360155D+00 0.3546088738D-01 0.1263230000D+02 0.9205121249D+00 0.2374509155D+00 0.3717560000D+01 -0.3378040458D-02 0.8204577080D+00 SP 1 1.00 0.000000000000 0.1165450000D+01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3218920000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1076000000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8750000000D+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 6 1.00 0.000000000000 0.1058190000D+06 0.7380002465D-03 0.1587200000D+05 0.5718001910D-02 0.3619650000D+04 0.2949500985D-01 0.1030800000D+04 0.1172860392D+00 0.3399080000D+03 0.3629491212D+00 0.1245380000D+03 0.5841491951D+00 S 3 1.00 0.000000000000 0.1245380000D+03 0.1341769734D+00 0.4951350000D+02 0.6242498762D+00 0.2080560000D+02 0.2917559421D+00 S 1 1.00 0.000000000000 0.6583460000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2564680000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.5597630000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1832730000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4830000000D-01 0.1000000000D+01 0.1000000000D+01 P 5 1.00 0.000000000000 0.5897760000D+03 0.3665569355D-02 0.1398490000D+03 0.2836791942D-01 0.4514130000D+02 0.1247566028D+00 0.1687330000D+02 0.3396546305D+00 0.2771520000D+01 0.7475859630D+00 P 2 1.00 0.000000000000 0.6741100000D+01 -0.1572243813D+01 0.2771520000D+01 0.9923888817D+00 P 1 1.00 0.000000000000 0.1023870000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3813680000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1094370000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3750000000D+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 116 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 44 symmetry adapted cartesian basis functions of B1 symmetry. There are 78 symmetry adapted cartesian basis functions of B2 symmetry. There are 104 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 44 symmetry adapted basis functions of B1 symmetry. There are 74 symmetry adapted basis functions of B2 symmetry. 248 basis functions, 385 primitive gaussians, 264 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 392.8084701476 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 248 RedAO= T EigKep= 2.84D-06 NBF= 104 26 44 74 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 104 26 44 74 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (B1) Virtual (A2) (B1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (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) = -791.212571785 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0030 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (A1) (B1) (B1) (B2) (A2) (A2) (B2) (A1) (B1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.56192 -24.70224 -10.27496 -10.24890 -10.20505 Alpha occ. eigenvalues -- -10.20503 -10.20159 -10.20158 -9.47618 -7.24071 Alpha occ. eigenvalues -- -7.23106 -7.23079 -1.24024 -0.90976 -0.85500 Alpha occ. eigenvalues -- -0.78489 -0.75038 -0.65382 -0.62565 -0.56806 Alpha occ. eigenvalues -- -0.52075 -0.50551 -0.48432 -0.47102 -0.45849 Alpha occ. eigenvalues -- -0.42792 -0.40798 -0.40696 -0.37576 -0.34256 Alpha occ. eigenvalues -- -0.32556 -0.28731 -0.25710 Alpha virt. eigenvalues -- -0.04337 -0.03068 -0.00449 0.00836 0.01660 Alpha virt. eigenvalues -- 0.02238 0.03825 0.04990 0.05336 0.06106 Alpha virt. eigenvalues -- 0.07317 0.07609 0.07950 0.08663 0.11740 Alpha virt. eigenvalues -- 0.11871 0.12674 0.12926 0.12933 0.12934 Alpha virt. eigenvalues -- 0.13612 0.14029 0.14868 0.17098 0.17216 Alpha virt. eigenvalues -- 0.18197 0.18745 0.19059 0.19779 0.20712 Alpha virt. eigenvalues -- 0.20838 0.21239 0.21698 0.24215 0.24223 Alpha virt. eigenvalues -- 0.26013 0.26810 0.28223 0.28288 0.30844 Alpha virt. eigenvalues -- 0.31836 0.33681 0.35608 0.36727 0.38228 Alpha virt. eigenvalues -- 0.41409 0.42815 0.43545 0.44301 0.44862 Alpha virt. eigenvalues -- 0.46126 0.46810 0.47726 0.48492 0.50892 Alpha virt. eigenvalues -- 0.51252 0.51580 0.52194 0.54464 0.55790 Alpha virt. eigenvalues -- 0.57581 0.58451 0.58824 0.58965 0.62670 Alpha virt. eigenvalues -- 0.62950 0.63140 0.65104 0.67138 0.67767 Alpha virt. eigenvalues -- 0.68976 0.71544 0.73686 0.73728 0.75259 Alpha virt. eigenvalues -- 0.75920 0.78502 0.79896 0.80741 0.81667 Alpha virt. eigenvalues -- 0.81990 0.85052 0.85268 0.86622 0.90217 Alpha virt. eigenvalues -- 0.92779 0.92839 0.99925 1.00273 1.09755 Alpha virt. eigenvalues -- 1.11201 1.14673 1.15372 1.17834 1.19869 Alpha virt. eigenvalues -- 1.21261 1.21281 1.27362 1.30815 1.30908 Alpha virt. eigenvalues -- 1.31471 1.31674 1.31913 1.34600 1.37435 Alpha virt. eigenvalues -- 1.39052 1.45585 1.49096 1.50768 1.54278 Alpha virt. eigenvalues -- 1.54498 1.58646 1.60908 1.65745 1.72926 Alpha virt. eigenvalues -- 1.73949 1.75549 1.78775 1.85488 1.96500 Alpha virt. eigenvalues -- 2.01017 2.03747 2.11860 2.16582 2.19162 Alpha virt. eigenvalues -- 2.27711 2.30172 2.32236 2.35530 2.36859 Alpha virt. eigenvalues -- 2.38835 2.41425 2.45571 2.48265 2.49964 Alpha virt. eigenvalues -- 2.52387 2.59829 2.60192 2.60623 2.71644 Alpha virt. eigenvalues -- 2.71754 2.73087 2.74346 2.79440 2.81332 Alpha virt. eigenvalues -- 2.81853 2.83142 2.83176 2.85117 2.85923 Alpha virt. eigenvalues -- 2.97087 3.02321 3.06244 3.07424 3.07908 Alpha virt. eigenvalues -- 3.08781 3.12532 3.18391 3.25174 3.26922 Alpha virt. eigenvalues -- 3.27438 3.27930 3.31669 3.36056 3.37109 Alpha virt. eigenvalues -- 3.38168 3.39564 3.43031 3.43196 3.50350 Alpha virt. eigenvalues -- 3.54421 3.54499 3.55845 3.57479 3.57721 Alpha virt. eigenvalues -- 3.59940 3.64173 3.71204 3.72865 3.73421 Alpha virt. eigenvalues -- 3.78786 3.82106 3.83351 3.86333 3.91963 Alpha virt. eigenvalues -- 3.93671 3.99469 4.03170 4.09020 4.42303 Alpha virt. eigenvalues -- 4.49999 4.60697 4.74544 4.79538 5.26134 Alpha virt. eigenvalues -- 6.32105 6.47036 6.74352 9.07288 9.13021 Alpha virt. eigenvalues -- 9.25348 9.51291 9.72055 9.88163 23.57070 Alpha virt. eigenvalues -- 23.97554 23.98373 24.02771 24.07130 24.11027 Alpha virt. eigenvalues -- 25.86858 26.25056 27.33182 66.84550 215.88066 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -101.56192 -24.70224 -10.27496 -10.24890 -10.20505 1 1 C 1S -0.00000 0.00000 -0.00006 0.00368 0.39647 2 2S 0.00001 -0.00001 0.00004 0.00313 0.32616 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.00001 -0.00008 -0.00061 0.00015 5 2PZ 0.00001 -0.00002 -0.00020 0.00054 -0.00001 6 3S -0.00011 0.00035 -0.00115 0.00007 0.01681 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00003 0.00007 0.00081 0.00256 -0.00180 9 3PZ -0.00006 -0.00014 0.00167 -0.00235 -0.00034 10 4S 0.00048 -0.00684 0.00133 0.00315 -0.01097 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -0.00046 0.00141 -0.00044 -0.00121 0.00389 13 4PZ -0.00016 0.00210 0.00274 -0.00531 0.00052 14 5S -0.00104 -0.02081 -0.03314 -0.05883 0.02977 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00030 0.00442 0.00605 0.00493 -0.00675 17 5PZ -0.00026 0.00141 0.00331 0.01031 -0.00014 18 6D 0 0.00000 0.00004 -0.00018 0.00005 0.00045 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 -0.00000 0.00001 0.00006 0.00006 -0.00011 21 6D+2 0.00001 0.00000 0.00009 0.00012 -0.00075 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00017 -0.00037 -0.00059 0.00042 -0.00179 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00029 0.00008 -0.00189 0.00669 -0.00039 26 7D+2 -0.00018 0.00004 -0.00155 0.00072 -0.00005 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 C 1S 0.00001 0.00000 -0.00034 0.56296 0.00000 29 2S -0.00002 -0.00000 -0.00012 0.46312 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 0.00105 32 2PZ 0.00001 0.00001 -0.00010 0.00140 0.00000 33 3S 0.00013 -0.00015 -0.00165 0.02342 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 -0.00377 36 3PZ 0.00002 -0.00000 0.00108 -0.00394 0.00000 37 4S -0.00063 0.00372 -0.00773 -0.01209 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00300 40 4PZ 0.00101 -0.00223 0.00047 0.00231 0.00000 41 5S 0.00088 0.02106 0.03672 0.05500 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 -0.01008 44 5PZ -0.00083 -0.00578 -0.01403 -0.02780 0.00000 45 6D 0 0.00005 0.00003 0.00002 0.00052 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00014 48 6D+2 0.00001 0.00003 0.00007 -0.00094 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 -0.00046 -0.00031 0.00022 -0.00613 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00466 53 7D+2 -0.00020 -0.00043 0.00063 -0.00191 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 C 1S -0.00000 0.00000 -0.00006 0.00368 -0.39647 56 2S 0.00001 -0.00001 0.00004 0.00313 -0.32616 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY -0.00000 0.00001 0.00008 0.00061 0.00015 59 2PZ 0.00001 -0.00002 -0.00020 0.00054 0.00001 60 3S -0.00011 0.00035 -0.00115 0.00007 -0.01681 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY -0.00003 -0.00007 -0.00081 -0.00256 -0.00180 63 3PZ -0.00006 -0.00014 0.00167 -0.00235 0.00034 64 4S 0.00048 -0.00684 0.00133 0.00315 0.01097 65 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PY 0.00046 -0.00141 0.00044 0.00121 0.00389 67 4PZ -0.00016 0.00210 0.00274 -0.00531 -0.00052 68 5S -0.00104 -0.02081 -0.03314 -0.05883 -0.02977 69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 5PY -0.00030 -0.00442 -0.00605 -0.00493 -0.00675 71 5PZ -0.00026 0.00141 0.00331 0.01031 0.00014 72 6D 0 0.00000 0.00004 -0.00018 0.00005 -0.00045 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 -0.00001 -0.00006 -0.00006 -0.00011 75 6D+2 0.00001 0.00000 0.00009 0.00012 0.00075 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 -0.00017 -0.00037 -0.00059 0.00042 0.00179 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 -0.00029 -0.00008 0.00189 -0.00669 -0.00039 80 7D+2 -0.00018 0.00004 -0.00155 0.00072 0.00005 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 82 4 C 1S -0.00000 -0.00001 0.00226 -0.00006 -0.03502 83 2S 0.00000 0.00004 0.00197 0.00003 -0.02873 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00001 -0.00001 0.00065 0.00014 0.00016 86 2PZ 0.00000 -0.00003 -0.00050 0.00023 -0.00046 87 3S 0.00003 -0.00024 0.00031 -0.00078 -0.00336 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -0.00005 0.00001 -0.00259 -0.00104 -0.00140 90 3PZ -0.00001 0.00025 0.00216 -0.00181 0.00129 91 4S 0.00008 0.00554 -0.00015 -0.00064 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2PY 0.00000 0.00000 0.00000 0.00000 0.00032 113 2PZ -0.00001 0.00007 -0.00161 0.00014 0.00000 114 3S 0.00000 -0.00018 0.02240 -0.00187 0.00000 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY 0.00000 0.00000 0.00000 0.00000 -0.00202 117 3PZ 0.00003 -0.00156 0.00300 -0.00124 0.00000 118 4S -0.00032 0.00255 -0.00594 -0.00513 0.00000 119 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4PY 0.00000 0.00000 0.00000 0.00000 -0.00516 121 4PZ -0.00010 -0.01053 -0.00032 0.00147 0.00000 122 5S -0.00156 -0.05362 -0.00369 0.00644 0.00000 123 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 5PY 0.00000 0.00000 0.00000 0.00000 -0.00309 125 5PZ -0.00025 -0.00819 -0.00181 -0.00264 0.00000 126 6D 0 0.00000 0.00016 0.00059 0.00001 0.00000 127 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 128 6D-1 0.00000 0.00000 0.00000 0.00000 0.00003 129 6D+2 -0.00000 0.00014 -0.00095 0.00003 0.00000 130 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 131 7D 0 0.00008 0.00139 -0.00346 0.00147 0.00000 132 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 133 7D-1 0.00000 0.00000 0.00000 0.00000 -0.00410 134 7D+2 0.00008 -0.00078 -0.00134 0.00120 0.00000 135 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 136 6 C 1S -0.00000 -0.00001 0.00226 -0.00006 0.03502 137 2S 0.00000 0.00004 0.00197 0.00003 0.02873 138 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PY -0.00001 0.00001 -0.00065 -0.00014 0.00016 140 2PZ 0.00000 -0.00003 -0.00050 0.00023 0.00046 141 3S 0.00003 -0.00024 0.00031 -0.00078 0.00336 142 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PY 0.00005 -0.00001 0.00259 0.00104 -0.00140 144 3PZ -0.00001 0.00025 0.00216 -0.00181 -0.00129 145 4S 0.00008 0.00554 -0.00015 -0.00064 0.00607 146 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4PY 0.00000 -0.00361 0.00066 0.00154 -0.00495 148 4PZ 0.00002 0.00437 0.00453 -0.00363 -0.00078 149 5S 0.00065 0.03550 0.01349 0.02292 -0.00685 150 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 5PY -0.00024 -0.00788 -0.00196 0.00323 0.00149 152 5PZ -0.00008 0.00030 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241 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 242 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 243 12 H 1S -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 244 2S 0.00000 -0.00000 -0.00019 0.00008 0.00000 245 3S -0.00041 -0.00000 -0.00111 -0.00280 -0.00000 246 4PX 0.00000 -0.00000 0.00000 0.00000 -0.00003 247 4PY 0.00000 0.00000 -0.00000 0.00000 0.00000 248 4PZ -0.00000 0.00000 0.00001 -0.00001 -0.00000 231 232 233 234 235 231 12PY 0.29378 232 12PZ 0.00000 0.07861 233 13D 0 0.00000 0.00000 0.00156 234 13D+1 0.00000 0.00000 0.00000 0.00052 235 13D-1 0.00000 0.00000 -0.00000 0.00000 0.00029 236 13D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 237 13D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 238 14D 0 0.00000 0.00000 0.00111 0.00000 -0.00000 239 14D+1 0.00000 0.00000 0.00000 0.00060 0.00000 240 14D-1 0.00000 0.00000 -0.00000 0.00000 0.00023 241 14D+2 0.00000 0.00000 -0.00000 0.00000 -0.00000 242 14D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 243 12 H 1S -0.00028 -0.00026 -0.00000 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0.17718 245 3S 0.00002 0.00000 0.01244 0.03658 0.02501 246 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 247 4PY 0.00000 -0.00000 0.00000 0.00000 0.00000 248 4PZ -0.00000 0.00000 0.00000 0.00000 0.00000 246 247 248 246 4PX 0.00050 247 4PY 0.00000 0.00145 248 4PZ 0.00000 -0.00000 0.00068 Gross orbital populations: 1 1 1 C 1S 1.10325 2 2S 0.88520 3 2PX 0.17535 4 2PY 0.23782 5 2PZ 0.24105 6 3S 0.77873 7 3PX 0.42782 8 3PY 0.51864 9 3PZ 0.52713 10 4S 0.38439 11 4PX 0.34120 12 4PY 0.19681 13 4PZ 0.16690 14 5S 0.39617 15 5PX 0.03236 16 5PY -0.03314 17 5PZ 0.18353 18 6D 0 0.00452 19 6D+1 0.00176 20 6D-1 0.00555 21 6D+2 0.00237 22 6D-2 0.00111 23 7D 0 0.01708 24 7D+1 0.02210 25 7D-1 0.03902 26 7D+2 0.00489 27 7D-2 0.01267 28 2 C 1S 1.10344 29 2S 0.88506 30 2PX 0.19332 31 2PY 0.25749 32 2PZ 0.17695 33 3S 0.77878 34 3PX 0.47059 35 3PY 0.55066 36 3PZ 0.44402 37 4S 0.39238 38 4PX 0.32589 39 4PY 0.11718 40 4PZ -0.01377 41 5S -0.30574 42 5PX -0.02774 43 5PY -0.72156 44 5PZ -0.01705 45 6D 0 0.00384 46 6D+1 0.00177 47 6D-1 0.00675 48 6D+2 0.00304 49 6D-2 0.00200 50 7D 0 0.06886 51 7D+1 0.03277 52 7D-1 0.04306 53 7D+2 0.01619 54 7D-2 0.02946 55 3 C 1S 1.10325 56 2S 0.88520 57 2PX 0.17535 58 2PY 0.23782 59 2PZ 0.24105 60 3S 0.77873 61 3PX 0.42782 62 3PY 0.51864 63 3PZ 0.52713 64 4S 0.38439 65 4PX 0.34120 66 4PY 0.19681 67 4PZ 0.16690 68 5S 0.39617 69 5PX 0.03236 70 5PY -0.03314 71 5PZ 0.18353 72 6D 0 0.00452 73 6D+1 0.00176 74 6D-1 0.00555 75 6D+2 0.00237 76 6D-2 0.00111 77 7D 0 0.01708 78 7D+1 0.02210 79 7D-1 0.03902 80 7D+2 0.00489 81 7D-2 0.01267 82 4 C 1S 1.10321 83 2S 0.88518 84 2PX 0.17971 85 2PY 0.23797 86 2PZ 0.24179 87 3S 0.77489 88 3PX 0.43719 89 3PY 0.51229 90 3PZ 0.52572 91 4S 0.39121 92 4PX 0.35000 93 4PY 0.20584 94 4PZ 0.20087 95 5S -0.12567 96 5PX 0.01581 97 5PY -0.00405 98 5PZ -0.03985 99 6D 0 0.00431 100 6D+1 0.00162 101 6D-1 0.00560 102 6D+2 0.00232 103 6D-2 0.00112 104 7D 0 0.00777 105 7D+1 0.02058 106 7D-1 0.02071 107 7D+2 0.00512 108 7D-2 0.01158 109 5 C 1S 1.10345 110 2S 0.88505 111 2PX 0.19136 112 2PY 0.26571 113 2PZ 0.17191 114 3S 0.78797 115 3PX 0.46211 116 3PY 0.56643 117 3PZ 0.38483 118 4S 0.26067 119 4PX 0.30121 120 4PY 0.05947 121 4PZ -0.13565 122 5S 0.24832 123 5PX 0.01670 124 5PY 0.14441 125 5PZ 0.02495 126 6D 0 0.01031 127 6D+1 0.00430 128 6D-1 0.00938 129 6D+2 0.00308 130 6D-2 0.00217 131 7D 0 0.03390 132 7D+1 0.03763 133 7D-1 0.06816 134 7D+2 0.01321 135 7D-2 0.03007 136 6 C 1S 1.10321 137 2S 0.88518 138 2PX 0.17971 139 2PY 0.23797 140 2PZ 0.24179 141 3S 0.77489 142 3PX 0.43719 143 3PY 0.51229 144 3PZ 0.52572 145 4S 0.39121 146 4PX 0.35000 147 4PY 0.20584 148 4PZ 0.20087 149 5S -0.12567 150 5PX 0.01581 151 5PY -0.00405 152 5PZ -0.03985 153 6D 0 0.00431 154 6D+1 0.00162 155 6D-1 0.00560 156 6D+2 0.00232 157 6D-2 0.00112 158 7D 0 0.00777 159 7D+1 0.02058 160 7D-1 0.02071 161 7D+2 0.00512 162 7D-2 0.01158 163 7 H 1S 0.27777 164 2S 0.51759 165 3S 0.06874 166 4PX 0.00637 167 4PY 0.01420 168 4PZ 0.00747 169 8 F 1S 1.07732 170 2S 0.91711 171 2PX 0.42367 172 2PY 0.43461 173 2PZ 0.32375 174 3S 1.08029 175 3PX 0.82336 176 3PY 0.83916 177 3PZ 0.67742 178 4S 0.93867 179 4PX 0.61748 180 4PY 0.62723 181 4PZ 0.47513 182 5S 0.01712 183 5PX 0.02236 184 5PY 0.03146 185 5PZ -0.00097 186 6D 0 0.00045 187 6D+1 0.00013 188 6D-1 0.00013 189 6D+2 0.00000 190 6D-2 0.00000 191 7D 0 0.00766 192 7D+1 0.00431 193 7D-1 0.00293 194 7D+2 0.00005 195 7D-2 0.00001 196 9 H 1S 0.27777 197 2S 0.51759 198 3S 0.06874 199 4PX 0.00637 200 4PY 0.01420 201 4PZ 0.00747 202 10 H 1S 0.27883 203 2S 0.51343 204 3S 0.05907 205 4PX 0.00620 206 4PY 0.01440 207 4PZ 0.00727 208 11 Cl 1S 0.77726 209 2S 1.18772 210 3S 0.89259 211 4S 1.09027 212 5S 1.00939 213 6S 1.06065 214 7S -0.15329 215 7PX -0.02030 216 7PY 0.00859 217 7PZ -0.01036 218 8PX 1.54305 219 8PY 1.54248 220 8PZ 1.55315 221 9PX 0.42935 222 9PY 0.43022 223 9PZ 0.41071 224 10PX 0.39765 225 10PY 0.40690 226 10PZ 0.29501 227 11PX 1.05920 228 11PY 1.05783 229 11PZ 0.73308 230 12PX 0.51776 231 12PY 0.55679 232 12PZ 0.22092 233 13D 0 0.00493 234 13D+1 0.00174 235 13D-1 0.00093 236 13D+2 0.00002 237 13D-2 0.00002 238 14D 0 0.02359 239 14D+1 0.01733 240 14D-1 0.00779 241 14D+2 0.00034 242 14D-2 0.00018 243 12 H 1S 0.27883 244 2S 0.51343 245 3S 0.05907 246 4PX 0.00620 247 4PY 0.01440 248 4PZ 0.00727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.754720 -0.984870 -3.243372 -1.684501 0.568509 0.593823 2 C -0.984870 9.319568 -0.984870 -0.144227 -1.407689 -0.144227 3 C -3.243372 -0.984870 10.754720 0.593823 0.568509 -1.684501 4 C -1.684501 -0.144227 0.593823 7.401533 -0.368855 -0.075112 5 C 0.568509 -1.407689 0.568509 -0.368855 6.562186 -0.368855 6 C 0.593823 -0.144227 -1.684501 -0.075112 -0.368855 7.401533 7 H -0.101259 0.051276 -0.012410 0.040134 -0.116975 0.483425 8 F 0.021700 -0.034998 0.021700 -0.297844 0.570710 -0.297844 9 H -0.012410 0.051276 -0.101259 0.483425 -0.116975 0.040134 10 H 0.014436 -0.031398 0.380290 -0.031401 0.003451 0.000196 11 Cl 0.367196 -0.840799 0.367196 0.055668 0.053680 0.055668 12 H 0.380290 -0.031398 0.014436 0.000196 0.003451 -0.031401 7 8 9 10 11 12 1 C -0.101259 0.021700 -0.012410 0.014436 0.367196 0.380290 2 C 0.051276 -0.034998 0.051276 -0.031398 -0.840799 -0.031398 3 C -0.012410 0.021700 -0.101259 0.380290 0.367196 0.014436 4 C 0.040134 -0.297844 0.483425 -0.031401 0.055668 0.000196 5 C -0.116975 0.570710 -0.116975 0.003451 0.053680 0.003451 6 C 0.483425 -0.297844 0.040134 0.000196 0.055668 -0.031401 7 H 0.553148 0.000489 -0.000307 0.000069 -0.000366 -0.005094 8 F 0.000489 9.356712 0.000489 -0.000335 0.000396 -0.000335 9 H -0.000307 0.000489 0.553148 -0.005094 -0.000366 0.000069 10 H 0.000069 -0.000335 -0.005094 0.555600 -0.006464 -0.000143 11 Cl -0.000366 0.000396 -0.000366 -0.006464 17.008143 -0.006464 12 H -0.005094 -0.000335 0.000069 -0.000143 -0.006464 0.555600 Mulliken charges: 1 1 C -0.674262 2 C 1.182356 3 C -0.674262 4 C 0.027161 5 C 0.048852 6 C 0.027161 7 H 0.107869 8 F -0.340840 9 H 0.107869 10 H 0.120793 11 Cl -0.053488 12 H 0.120793 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.553470 2 C 1.182356 3 C -0.553470 4 C 0.135030 5 C 0.048852 6 C 0.135030 8 F -0.340840 11 Cl -0.053488 Electronic spatial extent (au): = 1241.9713 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1533 Tot= 0.1533 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.9556 YY= -45.2587 ZZ= -59.5204 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7107 YY= 7.9862 ZZ= -6.2755 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 5.4040 XYY= -0.0000 XXY= -0.0000 XXZ= -4.0452 XZZ= 0.0000 YZZ= -0.0000 YYZ= -8.3680 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -61.8915 YYYY= -274.1829 ZZZZ= -1218.8764 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -68.3127 XXZZ= -207.2398 YYZZ= -231.5766 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 3.928084701476D+02 E-N=-2.653970294805D+03 KE= 7.888721058794D+02 Symmetry A1 KE= 5.992808658099D+02 Symmetry A2 KE= 2.255031933328D+00 Symmetry B1 KE= 5.648508246441D+01 Symmetry B2 KE= 1.308511256717D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.561918 137.005300 2 (A1)--O -24.702243 37.180817 3 (A1)--O -10.274956 15.957091 4 (A1)--O -10.248899 15.956518 5 (B2)--O -10.205054 15.951095 6 (A1)--O -10.205032 15.952734 7 (B2)--O -10.201585 15.951626 8 (A1)--O -10.201577 15.952033 9 (A1)--O -9.476176 21.496644 10 (A1)--O -7.240711 20.534357 11 (B1)--O -7.231065 20.550953 12 (B2)--O -7.230794 20.551434 13 (A1)--O -1.240245 3.676627 14 (A1)--O -0.909755 1.885392 15 (A1)--O -0.855002 2.370193 16 (B2)--O -0.784889 1.627164 17 (A1)--O -0.750375 2.272340 18 (B2)--O -0.653815 1.527573 19 (A1)--O -0.625655 2.047620 20 (A1)--O -0.568059 1.921686 21 (B2)--O -0.520753 1.771595 22 (A1)--O -0.505505 1.928740 23 (B1)--O -0.484324 2.495105 24 (A1)--O -0.471017 1.497354 25 (B2)--O -0.458487 1.252615 26 (B2)--O -0.427925 2.467092 27 (B1)--O -0.407976 1.417483 28 (A1)--O -0.406962 2.004987 29 (B2)--O -0.375758 1.943344 30 (B1)--O -0.342563 1.997045 31 (B2)--O -0.325558 2.382024 32 (A2)--O -0.287309 1.127516 33 (B1)--O -0.257104 1.781956 34 (A2)--V -0.043373 1.265090 35 (B1)--V -0.030679 1.502803 36 (A1)--V -0.004489 1.024920 37 (A1)--V 0.008358 0.745753 38 (B2)--V 0.016605 0.281946 39 (A1)--V 0.022376 0.449510 40 (A1)--V 0.038245 0.690666 41 (B2)--V 0.049895 0.319132 42 (B1)--V 0.053361 0.371009 43 (A1)--V 0.061058 0.344909 44 (B1)--V 0.073170 0.436804 45 (A1)--V 0.076089 0.574195 46 (A2)--V 0.079497 0.262936 47 (B2)--V 0.086628 0.297993 48 (A1)--V 0.117399 1.159043 49 (B1)--V 0.118713 0.366779 50 (B1)--V 0.126735 1.085465 51 (A2)--V 0.129263 0.405505 52 (A1)--V 0.129334 0.368571 53 (B2)--V 0.129337 0.319067 54 (B2)--V 0.136116 0.382473 55 (A1)--V 0.140294 1.209598 56 (B1)--V 0.148677 0.547305 57 (A1)--V 0.170983 0.438382 58 (B2)--V 0.172157 0.475737 59 (B1)--V 0.181972 0.607417 60 (A1)--V 0.187453 0.769180 61 (B2)--V 0.190587 0.766694 62 (A1)--V 0.197787 0.812879 63 (B2)--V 0.207120 0.432605 64 (A1)--V 0.208376 0.586070 65 (A1)--V 0.212389 1.280647 66 (B2)--V 0.216975 0.851550 67 (A1)--V 0.242151 0.551968 68 (B2)--V 0.242229 0.507834 69 (B2)--V 0.260131 0.571650 70 (A1)--V 0.268103 0.746708 71 (A1)--V 0.282231 1.240010 72 (B2)--V 0.282875 1.198878 73 (B1)--V 0.308444 0.852946 74 (A1)--V 0.318358 1.433184 75 (B2)--V 0.336809 1.761773 76 (A1)--V 0.356084 0.963015 77 (B2)--V 0.367268 0.950290 78 (A1)--V 0.382277 1.407491 79 (B1)--V 0.414088 1.338400 80 (A1)--V 0.428151 1.336331 81 (B2)--V 0.435454 1.459456 82 (A2)--V 0.443011 1.546335 83 (B1)--V 0.448617 1.479493 84 (B2)--V 0.461257 1.500211 85 (A1)--V 0.468101 1.591734 86 (A1)--V 0.477259 1.719602 87 (A1)--V 0.484921 1.791780 88 (B2)--V 0.508925 1.531709 89 (B1)--V 0.512515 1.411808 90 (A2)--V 0.515798 1.248301 91 (B1)--V 0.521943 1.326831 92 (A1)--V 0.544641 1.652472 93 (B2)--V 0.557900 1.413736 94 (B1)--V 0.575806 1.509843 95 (B2)--V 0.584514 2.187875 96 (A2)--V 0.588241 1.474540 97 (A1)--V 0.589653 1.728933 98 (A2)--V 0.626700 1.321027 99 (A1)--V 0.629498 1.616908 100 (B2)--V 0.631396 1.928319 101 (B1)--V 0.651042 1.579466 102 (A1)--V 0.671380 2.327433 103 (B2)--V 0.677672 1.660042 104 (B1)--V 0.689762 1.499242 105 (A1)--V 0.715439 1.494303 106 (A1)--V 0.736862 2.443444 107 (A2)--V 0.737280 1.407799 108 (A1)--V 0.752589 1.976521 109 (B2)--V 0.759196 2.236040 110 (B2)--V 0.785017 1.930357 111 (B2)--V 0.798959 2.128525 112 (A1)--V 0.807410 2.280767 113 (A2)--V 0.816674 1.604530 114 (A1)--V 0.819901 1.996770 115 (B1)--V 0.850519 1.669877 116 (A1)--V 0.852684 2.098046 117 (B2)--V 0.866218 1.482605 118 (A1)--V 0.902168 1.857851 119 (B1)--V 0.927791 1.707361 120 (B2)--V 0.928394 1.570336 121 (A1)--V 0.999251 1.860282 122 (B2)--V 1.002730 1.977492 123 (A2)--V 1.097553 1.675109 124 (B2)--V 1.112012 1.805565 125 (A1)--V 1.146726 2.828653 126 (B1)--V 1.153722 1.870432 127 (A1)--V 1.178340 2.503181 128 (A2)--V 1.198689 1.915863 129 (B1)--V 1.212609 1.919565 130 (A1)--V 1.212815 3.040512 131 (A1)--V 1.273625 2.642328 132 (A1)--V 1.308149 2.551161 133 (B2)--V 1.309079 2.535365 134 (B1)--V 1.314713 2.133278 135 (B2)--V 1.316741 2.837771 136 (B2)--V 1.319130 2.260210 137 (A1)--V 1.345998 2.606753 138 (A1)--V 1.374348 2.519326 139 (B1)--V 1.390517 3.338574 140 (B2)--V 1.455852 2.677117 141 (A1)--V 1.490955 2.684408 142 (B2)--V 1.507677 2.821268 143 (A2)--V 1.542781 2.119970 144 (A1)--V 1.544979 2.688051 145 (B2)--V 1.586463 3.265313 146 (B2)--V 1.609077 2.994033 147 (A1)--V 1.657453 3.571756 148 (B1)--V 1.729256 2.503928 149 (A1)--V 1.739495 3.478031 150 (A2)--V 1.755488 2.604149 151 (B2)--V 1.787752 3.041796 152 (A1)--V 1.854883 3.102437 153 (A2)--V 1.964999 2.712294 154 (B1)--V 2.010173 3.238010 155 (A1)--V 2.037469 5.084658 156 (A2)--V 2.118603 3.296294 157 (B2)--V 2.165820 3.733041 158 (A1)--V 2.191615 3.458005 159 (B1)--V 2.277110 8.105718 160 (A1)--V 2.301723 4.297736 161 (B2)--V 2.322360 5.024233 162 (A2)--V 2.355304 5.521060 163 (A1)--V 2.368594 5.394502 164 (B2)--V 2.388351 6.354114 165 (B1)--V 2.414246 4.034431 166 (A1)--V 2.455713 4.816856 167 (B1)--V 2.482648 5.580141 168 (B2)--V 2.499644 4.630873 169 (A1)--V 2.523875 5.798676 170 (B2)--V 2.598290 5.701640 171 (B1)--V 2.601921 6.201604 172 (A1)--V 2.606228 3.962797 173 (A1)--V 2.716439 4.649136 174 (B2)--V 2.717536 4.170648 175 (A1)--V 2.730871 4.641237 176 (B2)--V 2.743460 4.200634 177 (B1)--V 2.794398 6.318027 178 (A1)--V 2.813322 5.472669 179 (B2)--V 2.818534 4.395859 180 (A2)--V 2.831424 6.270140 181 (A1)--V 2.831757 6.393642 182 (A2)--V 2.851165 6.227574 183 (B1)--V 2.859225 6.017272 184 (B2)--V 2.970875 5.399171 185 (A2)--V 3.023214 4.655173 186 (B2)--V 3.062440 5.290308 187 (A1)--V 3.074239 5.039453 188 (A1)--V 3.079085 5.004190 189 (B1)--V 3.087806 6.210937 190 (B1)--V 3.125320 5.079667 191 (B2)--V 3.183912 5.583826 192 (A2)--V 3.251741 4.915946 193 (A2)--V 3.269224 4.914939 194 (B2)--V 3.274382 5.970755 195 (A1)--V 3.279298 5.260268 196 (B1)--V 3.316686 5.026948 197 (B1)--V 3.360564 5.083064 198 (A1)--V 3.371093 6.283418 199 (B2)--V 3.381677 6.251611 200 (A1)--V 3.395638 5.986184 201 (B2)--V 3.430307 5.376243 202 (A1)--V 3.431957 5.791244 203 (A1)--V 3.503503 6.769688 204 (B2)--V 3.544212 6.751495 205 (A2)--V 3.544994 5.308239 206 (B1)--V 3.558451 5.317894 207 (B1)--V 3.574789 5.352058 208 (A2)--V 3.577205 5.369066 209 (A1)--V 3.599403 6.563574 210 (B1)--V 3.641731 5.343426 211 (A1)--V 3.712042 6.491009 212 (B2)--V 3.728653 6.300856 213 (A2)--V 3.734214 5.538949 214 (B2)--V 3.787864 6.057019 215 (A1)--V 3.821062 6.176988 216 (A1)--V 3.833511 6.378800 217 (B2)--V 3.863327 6.350724 218 (B2)--V 3.919633 6.237075 219 (A1)--V 3.936705 6.085352 220 (B2)--V 3.994686 5.750754 221 (A1)--V 4.031703 6.492000 222 (A1)--V 4.090202 5.937741 223 (A1)--V 4.423031 6.698091 224 (B2)--V 4.499991 6.794390 225 (A1)--V 4.606965 7.219205 226 (A1)--V 4.745444 7.619056 227 (B2)--V 4.795376 7.666363 228 (B2)--V 5.261337 8.304603 229 (B1)--V 6.321055 15.122737 230 (B2)--V 6.470364 15.189437 231 (A1)--V 6.743521 15.332311 232 (A2)--V 9.072883 13.760490 233 (A1)--V 9.130209 13.817058 234 (B1)--V 9.253482 13.953546 235 (B2)--V 9.512905 14.182710 236 (A1)--V 9.720551 14.458482 237 (A1)--V 9.881629 37.234652 238 (A1)--V 23.570695 60.242439 239 (B2)--V 23.975540 60.333108 240 (A1)--V 23.983734 60.357996 241 (A1)--V 24.027712 60.413149 242 (B2)--V 24.071302 60.392948 243 (A1)--V 24.110267 60.372087 244 (B1)--V 25.868584 44.120722 245 (B2)--V 26.250559 45.017730 246 (A1)--V 27.331823 47.515639 247 (A1)--V 66.845497 163.858220 248 (A1)--V 215.880662 553.261533 Total kinetic energy from orbitals= 7.888721058794D+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: C6H4FCl chlorofluorobenzene Storage needed: 185714 in NPA, 246939 in NBO ( 104856784 available) GSVD: LWork= 24520 too small for GESVD, short by 48242 words or 48242 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99897 -10.05420 2 C 1 S Val( 2S) 0.94635 -0.18702 3 C 1 S Ryd( 4S) 0.00166 1.12460 4 C 1 S Ryd( 3S) 0.00030 1.00125 5 C 1 S Ryd( 5S) 0.00001 21.52978 6 C 1 px Val( 2p) 0.99141 -0.13417 7 C 1 px Ryd( 4p) 0.00099 0.48332 8 C 1 px Ryd( 3p) 0.00043 0.28987 9 C 1 px Ryd( 5p) 0.00002 2.76745 10 C 1 py Val( 2p) 1.16058 -0.09584 11 C 1 py Ryd( 4p) 0.00508 0.96085 12 C 1 py Ryd( 3p) 0.00027 0.41092 13 C 1 py Ryd( 5p) 0.00007 3.41637 14 C 1 pz Val( 2p) 1.08871 -0.08310 15 C 1 pz Ryd( 4p) 0.00575 0.91052 16 C 1 pz Ryd( 3p) 0.00035 0.57379 17 C 1 pz Ryd( 5p) 0.00020 3.44473 18 C 1 dxy Ryd( 3d) 0.00045 1.38546 19 C 1 dxy Ryd( 4d) 0.00008 2.90334 20 C 1 dxz Ryd( 3d) 0.00030 1.43756 21 C 1 dxz Ryd( 4d) 0.00013 2.93976 22 C 1 dyz Ryd( 3d) 0.00088 2.06899 23 C 1 dyz Ryd( 4d) 0.00077 3.49118 24 C 1 dx2y2 Ryd( 3d) 0.00137 1.75462 25 C 1 dx2y2 Ryd( 4d) 0.00013 3.26244 26 C 1 dz2 Ryd( 3d) 0.00134 2.15369 27 C 1 dz2 Ryd( 4d) 0.00012 3.44109 28 C 2 S Cor( 1S) 1.99854 -10.11856 29 C 2 S Val( 2S) 0.92723 -0.22931 30 C 2 S Ryd( 4S) 0.00084 1.04230 31 C 2 S Ryd( 3S) 0.00021 0.57523 32 C 2 S Ryd( 5S) 0.00001 22.43341 33 C 2 px Val( 2p) 1.08340 -0.15836 34 C 2 px Ryd( 4p) 0.00101 0.54892 35 C 2 px Ryd( 3p) 0.00038 0.30288 36 C 2 px Ryd( 5p) 0.00003 2.73734 37 C 2 py Val( 2p) 1.09522 -0.09953 38 C 2 py Ryd( 4p) 0.00593 0.79993 39 C 2 py Ryd( 3p) 0.00030 0.42530 40 C 2 py Ryd( 5p) 0.00017 3.70582 41 C 2 pz Val( 2p) 0.92540 -0.16905 42 C 2 pz Ryd( 4p) 0.00701 0.90444 43 C 2 pz Ryd( 3p) 0.00022 0.60774 44 C 2 pz Ryd( 5p) 0.00024 3.35184 45 C 2 dxy Ryd( 3d) 0.00019 1.10641 46 C 2 dxy Ryd( 4d) 0.00021 3.31512 47 C 2 dxz Ryd( 3d) 0.00227 0.95384 48 C 2 dxz Ryd( 4d) 0.00022 3.30871 49 C 2 dyz Ryd( 3d) 0.00154 1.74132 50 C 2 dyz Ryd( 4d) 0.00052 3.70679 51 C 2 dx2y2 Ryd( 3d) 0.00134 1.78638 52 C 2 dx2y2 Ryd( 4d) 0.00036 3.51900 53 C 2 dz2 Ryd( 3d) 0.00445 1.36930 54 C 2 dz2 Ryd( 4d) 0.00033 3.68720 55 C 3 S Cor( 1S) 1.99897 -10.05420 56 C 3 S Val( 2S) 0.94635 -0.18702 57 C 3 S Ryd( 4S) 0.00166 1.12460 58 C 3 S Ryd( 3S) 0.00030 1.00125 59 C 3 S Ryd( 5S) 0.00001 21.52978 60 C 3 px Val( 2p) 0.99141 -0.13417 61 C 3 px Ryd( 4p) 0.00099 0.48332 62 C 3 px Ryd( 3p) 0.00043 0.28987 63 C 3 px Ryd( 5p) 0.00002 2.76745 64 C 3 py Val( 2p) 1.16058 -0.09584 65 C 3 py Ryd( 4p) 0.00508 0.96085 66 C 3 py Ryd( 3p) 0.00027 0.41092 67 C 3 py Ryd( 5p) 0.00007 3.41637 68 C 3 pz Val( 2p) 1.08871 -0.08310 69 C 3 pz Ryd( 4p) 0.00575 0.91052 70 C 3 pz Ryd( 3p) 0.00035 0.57379 71 C 3 pz Ryd( 5p) 0.00020 3.44473 72 C 3 dxy Ryd( 3d) 0.00045 1.38546 73 C 3 dxy Ryd( 4d) 0.00008 2.90334 74 C 3 dxz Ryd( 3d) 0.00030 1.43756 75 C 3 dxz Ryd( 4d) 0.00013 2.93976 76 C 3 dyz Ryd( 3d) 0.00088 2.06899 77 C 3 dyz Ryd( 4d) 0.00077 3.49118 78 C 3 dx2y2 Ryd( 3d) 0.00137 1.75462 79 C 3 dx2y2 Ryd( 4d) 0.00013 3.26244 80 C 3 dz2 Ryd( 3d) 0.00134 2.15369 81 C 3 dz2 Ryd( 4d) 0.00012 3.44109 82 C 4 S Cor( 1S) 1.99902 -10.05524 83 C 4 S Val( 2S) 0.95823 -0.19605 84 C 4 S Ryd( 3S) 0.00150 1.01155 85 C 4 S Ryd( 4S) 0.00007 1.13557 86 C 4 S Ryd( 5S) 0.00001 21.41464 87 C 4 px Val( 2p) 1.02547 -0.13714 88 C 4 px Ryd( 4p) 0.00106 0.52254 89 C 4 px Ryd( 3p) 0.00039 0.32083 90 C 4 px Ryd( 5p) 0.00002 2.69723 91 C 4 py Val( 2p) 1.15249 -0.09317 92 C 4 py Ryd( 4p) 0.00444 1.12410 93 C 4 py Ryd( 3p) 0.00029 0.51732 94 C 4 py Ryd( 5p) 0.00013 3.25827 95 C 4 pz Val( 2p) 1.09572 -0.08220 96 C 4 pz Ryd( 4p) 0.00552 0.99688 97 C 4 pz Ryd( 3p) 0.00029 0.61077 98 C 4 pz Ryd( 5p) 0.00018 3.28932 99 C 4 dxy Ryd( 3d) 0.00069 1.24815 100 C 4 dxy Ryd( 4d) 0.00003 3.06645 101 C 4 dxz Ryd( 3d) 0.00027 1.29465 102 C 4 dxz Ryd( 4d) 0.00014 3.09432 103 C 4 dyz Ryd( 3d) 0.00103 2.11058 104 C 4 dyz Ryd( 4d) 0.00078 3.61039 105 C 4 dx2y2 Ryd( 3d) 0.00152 1.77323 106 C 4 dx2y2 Ryd( 4d) 0.00011 3.41642 107 C 4 dz2 Ryd( 3d) 0.00102 2.06603 108 C 4 dz2 Ryd( 4d) 0.00023 3.53781 109 C 5 S Cor( 1S) 1.99846 -10.14897 110 C 5 S Val( 2S) 0.83396 -0.17169 111 C 5 S Ryd( 3S) 0.00105 1.46949 112 C 5 S Ryd( 4S) 0.00010 5.04124 113 C 5 S Ryd( 5S) 0.00001 16.02477 114 C 5 px Val( 2p) 0.99841 -0.14643 115 C 5 px Ryd( 4p) 0.00112 0.68392 116 C 5 px Ryd( 3p) 0.00045 0.33133 117 C 5 px Ryd( 5p) 0.00011 2.54210 118 C 5 py Val( 2p) 1.08694 -0.08668 119 C 5 py Ryd( 4p) 0.00388 1.51260 120 C 5 py Ryd( 3p) 0.00051 0.46258 121 C 5 py Ryd( 5p) 0.00036 2.43977 122 C 5 pz Val( 2p) 0.64605 -0.06861 123 C 5 pz Ryd( 4p) 0.01008 1.10156 124 C 5 pz Ryd( 3p) 0.00040 0.57550 125 C 5 pz Ryd( 5p) 0.00017 3.00698 126 C 5 dxy Ryd( 3d) 0.00038 2.07361 127 C 5 dxy Ryd( 4d) 0.00004 2.33944 128 C 5 dxz Ryd( 3d) 0.00160 2.08100 129 C 5 dxz Ryd( 4d) 0.00017 2.26938 130 C 5 dyz Ryd( 3d) 0.00154 2.71002 131 C 5 dyz Ryd( 4d) 0.00025 3.17092 132 C 5 dx2y2 Ryd( 3d) 0.00080 2.66915 133 C 5 dx2y2 Ryd( 4d) 0.00063 2.72439 134 C 5 dz2 Ryd( 3d) 0.00126 2.45350 135 C 5 dz2 Ryd( 4d) 0.00076 3.10483 136 C 6 S Cor( 1S) 1.99902 -10.05524 137 C 6 S Val( 2S) 0.95823 -0.19605 138 C 6 S Ryd( 3S) 0.00150 1.01155 139 C 6 S Ryd( 4S) 0.00007 1.13557 140 C 6 S Ryd( 5S) 0.00001 21.41464 141 C 6 px Val( 2p) 1.02547 -0.13714 142 C 6 px Ryd( 4p) 0.00106 0.52254 143 C 6 px Ryd( 3p) 0.00039 0.32083 144 C 6 px Ryd( 5p) 0.00002 2.69723 145 C 6 py Val( 2p) 1.15249 -0.09317 146 C 6 py Ryd( 4p) 0.00444 1.12410 147 C 6 py Ryd( 3p) 0.00029 0.51732 148 C 6 py Ryd( 5p) 0.00013 3.25827 149 C 6 pz Val( 2p) 1.09572 -0.08220 150 C 6 pz Ryd( 4p) 0.00552 0.99688 151 C 6 pz Ryd( 3p) 0.00029 0.61077 152 C 6 pz Ryd( 5p) 0.00018 3.28932 153 C 6 dxy Ryd( 3d) 0.00069 1.24815 154 C 6 dxy Ryd( 4d) 0.00003 3.06645 155 C 6 dxz Ryd( 3d) 0.00027 1.29465 156 C 6 dxz Ryd( 4d) 0.00014 3.09432 157 C 6 dyz Ryd( 3d) 0.00103 2.11058 158 C 6 dyz Ryd( 4d) 0.00078 3.61039 159 C 6 dx2y2 Ryd( 3d) 0.00152 1.77323 160 C 6 dx2y2 Ryd( 4d) 0.00011 3.41642 161 C 6 dz2 Ryd( 3d) 0.00102 2.06603 162 C 6 dz2 Ryd( 4d) 0.00023 3.53781 163 H 7 S Val( 1S) 0.77041 0.02671 164 H 7 S Ryd( 2S) 0.00075 1.09095 165 H 7 S Ryd( 3S) 0.00016 1.80675 166 H 7 px Ryd( 2p) 0.00021 1.91491 167 H 7 py Ryd( 2p) 0.00031 2.79516 168 H 7 pz Ryd( 2p) 0.00015 2.64874 169 F 8 S Cor( 1S) 1.99992 -24.44212 170 F 8 S Val( 2S) 1.82826 -1.27967 171 F 8 S Ryd( 3S) 0.00053 1.45661 172 F 8 S Ryd( 4S) 0.00012 1.83963 173 F 8 S Ryd( 5S) 0.00000 66.60828 174 F 8 px Val( 2p) 1.92702 -0.42870 175 F 8 px Ryd( 3p) 0.00092 0.42905 176 F 8 px Ryd( 4p) 0.00006 1.28229 177 F 8 px Ryd( 5p) 0.00000 6.27582 178 F 8 py Val( 2p) 1.97119 -0.42874 179 F 8 py Ryd( 3p) 0.00258 0.55896 180 F 8 py Ryd( 4p) 0.00001 1.50607 181 F 8 py Ryd( 5p) 0.00000 6.38660 182 F 8 pz Val( 2p) 1.61756 -0.43989 183 F 8 pz Ryd( 3p) 0.00063 0.43356 184 F 8 pz Ryd( 4p) 0.00008 1.57187 185 F 8 pz Ryd( 5p) 0.00005 6.29420 186 F 8 dxy Ryd( 3d) 0.00001 2.15917 187 F 8 dxy Ryd( 4d) 0.00000 9.02941 188 F 8 dxz Ryd( 3d) 0.00122 2.39764 189 F 8 dxz Ryd( 4d) 0.00000 9.22796 190 F 8 dyz Ryd( 3d) 0.00115 2.82024 191 F 8 dyz Ryd( 4d) 0.00002 9.44346 192 F 8 dx2y2 Ryd( 3d) 0.00004 2.23727 193 F 8 dx2y2 Ryd( 4d) 0.00000 9.07460 194 F 8 dz2 Ryd( 3d) 0.00210 2.94237 195 F 8 dz2 Ryd( 4d) 0.00000 9.55817 196 H 9 S Val( 1S) 0.77041 0.02671 197 H 9 S Ryd( 2S) 0.00075 1.09095 198 H 9 S Ryd( 3S) 0.00016 1.80675 199 H 9 px Ryd( 2p) 0.00021 1.91491 200 H 9 py Ryd( 2p) 0.00031 2.79516 201 H 9 pz Ryd( 2p) 0.00015 2.64874 202 H 10 S Val( 1S) 0.77266 0.03054 203 H 10 S Ryd( 2S) 0.00085 1.03276 204 H 10 S Ryd( 3S) 0.00020 1.92944 205 H 10 px Ryd( 2p) 0.00023 1.90028 206 H 10 py Ryd( 2p) 0.00031 2.81497 207 H 10 pz Ryd( 2p) 0.00013 2.61743 208 Cl 11 S Cor( 1S) 2.00000 -100.26135 209 Cl 11 S Cor( 2S) 1.99970 -10.45552 210 Cl 11 S Val( 3S) 1.83535 -1.00653 211 Cl 11 S Ryd( 5S) 0.00193 1.04681 212 Cl 11 S Ryd( 4S) 0.00010 0.85880 213 Cl 11 S Ryd( 6S) 0.00000 17.57353 214 Cl 11 S Ryd( 7S) 0.00000 207.71196 215 Cl 11 px Cor( 2p) 1.99999 -7.22607 216 Cl 11 px Val( 3p) 1.93072 -0.32724 217 Cl 11 px Ryd( 4p) 0.00178 0.44975 218 Cl 11 px Ryd( 5p) 0.00012 0.86970 219 Cl 11 px Ryd( 6p) 0.00000 3.91780 220 Cl 11 px Ryd( 7p) 0.00000 23.47369 221 Cl 11 py Cor( 2p) 1.99999 -7.22579 222 Cl 11 py Val( 3p) 1.97054 -0.32852 223 Cl 11 py Ryd( 4p) 0.00213 0.46824 224 Cl 11 py Ryd( 5p) 0.00012 0.97858 225 Cl 11 py Ryd( 6p) 0.00001 4.23150 226 Cl 11 py Ryd( 7p) 0.00000 23.41109 227 Cl 11 pz Cor( 2p) 1.99991 -7.23375 228 Cl 11 pz Val( 3p) 1.23724 -0.27791 229 Cl 11 pz Ryd( 4p) 0.00349 0.43839 230 Cl 11 pz Ryd( 5p) 0.00013 0.96809 231 Cl 11 pz Ryd( 6p) 0.00001 5.61005 232 Cl 11 pz Ryd( 7p) 0.00000 22.96727 233 Cl 11 dxy Ryd( 3d) 0.00007 0.71998 234 Cl 11 dxy Ryd( 4d) 0.00001 2.16881 235 Cl 11 dxz Ryd( 3d) 0.00341 0.88845 236 Cl 11 dxz Ryd( 4d) 0.00006 2.40737 237 Cl 11 dyz Ryd( 3d) 0.00101 1.17280 238 Cl 11 dyz Ryd( 4d) 0.00002 2.59533 239 Cl 11 dx2y2 Ryd( 3d) 0.00008 0.76000 240 Cl 11 dx2y2 Ryd( 4d) 0.00002 2.25784 241 Cl 11 dz2 Ryd( 3d) 0.00397 1.72210 242 Cl 11 dz2 Ryd( 4d) 0.00007 2.77806 243 H 12 S Val( 1S) 0.77266 0.03054 244 H 12 S Ryd( 2S) 0.00085 1.03276 245 H 12 S Ryd( 3S) 0.00020 1.92944 246 H 12 px Ryd( 2p) 0.00023 1.90028 247 H 12 py Ryd( 2p) 0.00031 2.81497 248 H 12 pz Ryd( 2p) 0.00013 2.61743 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 5 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 C 5 Population inversion found on atom C 6 Population inversion found on atom Cl 11 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.20673 1.99897 4.18705 0.02070 6.20673 C 2 -0.05755 1.99854 4.03125 0.02776 6.05755 C 3 -0.20673 1.99897 4.18705 0.02070 6.20673 C 4 -0.25064 1.99902 4.23190 0.01972 6.25064 C 5 0.41050 1.99846 3.56536 0.02568 5.58950 C 6 -0.25064 1.99902 4.23190 0.01972 6.25064 H 7 0.22801 0.00000 0.77041 0.00158 0.77199 F 8 -0.35348 1.99992 7.34402 0.00954 9.35348 H 9 0.22801 0.00000 0.77041 0.00158 0.77199 H 10 0.22562 0.00000 0.77266 0.00172 0.77438 Cl 11 0.00802 9.99960 6.97385 0.01853 16.99198 H 12 0.22562 0.00000 0.77266 0.00172 0.77438 ======================================================================= * Total * -0.00000 23.99251 41.83852 0.16897 66.00000 Natural Population -------------------------------------------------------- Core 23.99251 ( 99.9688% of 24) Valence 41.83852 ( 99.6155% of 42) Natural Minimal Basis 65.83103 ( 99.7440% of 66) Natural Rydberg Basis 0.16897 ( 0.2560% of 66) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 3.24)4p( 0.01) C 2 [core]2S( 0.93)2p( 3.10)3d( 0.01)4p( 0.01) C 3 [core]2S( 0.95)2p( 3.24)4p( 0.01) C 4 [core]2S( 0.96)2p( 3.27)4p( 0.01) C 5 [core]2S( 0.83)2p( 2.73)3d( 0.01)4p( 0.02) C 6 [core]2S( 0.96)2p( 3.27)4p( 0.01) H 7 1S( 0.77) F 8 [core]2S( 1.83)2p( 5.52) H 9 1S( 0.77) H 10 1S( 0.77) Cl 11 [core]3S( 1.84)3p( 5.14)3d( 0.01)4p( 0.01) H 12 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 62.65956 3.34044 12 12 0 9 3 3 0.43 2(2) 1.90 62.65956 3.34044 12 12 0 9 3 3 0.43 3(1) 1.80 62.65956 3.34044 12 12 0 9 3 3 0.43 4(2) 1.80 62.65956 3.34044 12 12 0 9 3 3 0.43 5(1) 1.70 62.65956 3.34044 12 12 0 9 3 3 0.43 6(2) 1.70 62.65956 3.34044 12 12 0 9 3 3 0.43 7(1) 1.60 64.53913 1.46087 12 15 0 6 0 3 0.43 8(2) 1.60 63.96626 2.03374 12 14 0 7 1 3 0.40 9(3) 1.60 64.53913 1.46087 12 15 0 6 0 3 0.43 10(4) 1.60 64.53913 1.46087 12 15 0 6 0 3 0.43 11(5) 1.60 63.96626 2.03374 12 14 0 7 1 3 0.40 12(6) 1.60 64.53913 1.46087 12 15 0 6 0 3 0.43 13(7) 1.60 64.53913 1.46087 12 15 0 6 0 3 0.43 14(8) 1.60 63.96626 2.03374 12 14 0 7 1 3 0.40 15(9) 1.60 64.53913 1.46087 12 15 0 6 0 3 0.43 16(1) 1.50 64.53913 1.46087 12 15 0 6 0 3 0.43 17(2) 1.50 64.53913 1.46087 12 15 0 6 0 3 0.43 18(1) 1.60 64.53913 1.46087 12 15 0 6 0 3 0.43 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 5 -------------------------------------------------------- Core 23.99253 ( 99.969% of 24) Valence Lewis 40.54661 ( 96.540% of 42) ================== ============================ Total Lewis 64.53913 ( 97.787% of 66) ----------------------------------------------------- Valence non-Lewis 1.35670 ( 2.056% of 66) Rydberg non-Lewis 0.10417 ( 0.158% of 66) ================== ============================ Total non-Lewis 1.46087 ( 2.213% of 66) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97928) BD ( 1) C 1 - C 2 ( 49.55%) 0.7039* C 1 s( 35.51%)p 1.81( 64.37%)d 0.00( 0.12%) 0.0000 0.5957 -0.0151 0.0037 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.6819 -0.0034 0.0118 -0.0007 0.4208 -0.0391 -0.0011 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0137 -0.0101 -0.0303 0.0018 -0.0025 -0.0021 ( 50.45%) 0.7103* C 2 s( 38.58%)p 1.59( 61.33%)d 0.00( 0.08%) 0.0000 0.6211 -0.0074 0.0025 0.0001 0.0000 0.0000 0.0000 0.0000 0.7067 -0.0169 -0.0050 0.0023 -0.3366 -0.0166 0.0057 -0.0060 0.0000 0.0000 0.0000 0.0000 -0.0104 -0.0133 -0.0184 -0.0077 0.0106 -0.0072 2. (1.96666) BD ( 1) C 1 - C 6 ( 49.98%) 0.7070* C 1 s( 35.37%)p 1.82( 64.49%)d 0.00( 0.14%) -0.0002 0.5945 -0.0145 -0.0063 0.0001 0.0000 0.0000 0.0000 0.0000 0.0249 -0.0414 0.0047 -0.0018 -0.8013 0.0147 0.0128 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0080 -0.0024 -0.0134 0.0090 0.0324 0.0038 ( 50.02%) 0.7072* C 6 s( 36.09%)p 1.77( 63.79%)d 0.00( 0.12%) -0.0001 0.6004 -0.0213 -0.0001 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0245 -0.0355 0.0045 -0.0019 0.7972 -0.0163 -0.0132 0.0021 0.0000 0.0000 0.0000 0.0000 -0.0103 0.0021 -0.0130 0.0070 0.0281 0.0081 3. (1.68021) BD ( 2) C 1 - C 6 ( 48.71%) 0.6980* C 1 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 0.0201 0.0190 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0135 0.0009 -0.0138 -0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 51.29%) 0.7161* C 6 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 0.0207 0.0193 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0160 0.0008 0.0115 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.97778) BD ( 1) C 1 - H 12 ( 61.33%) 0.7831* C 1 s( 29.00%)p 2.45( 70.95%)d 0.00( 0.05%) -0.0003 0.5380 0.0225 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.7292 0.0083 0.0015 -0.0015 0.4214 0.0115 -0.0004 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0121 0.0096 -0.0144 -0.0030 -0.0030 -0.0021 ( 38.67%) 0.6219* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0011 0.0011 0.0000 -0.0176 -0.0098 5. (1.97928) BD ( 1) C 2 - C 3 ( 50.45%) 0.7103* C 2 s( 38.58%)p 1.59( 61.33%)d 0.00( 0.08%) 0.0000 0.6211 -0.0074 0.0025 0.0001 0.0000 0.0000 0.0000 0.0000 -0.7067 0.0169 0.0050 -0.0023 -0.3366 -0.0166 0.0057 -0.0060 0.0000 0.0000 0.0000 0.0000 0.0104 0.0133 -0.0184 -0.0077 0.0106 -0.0072 ( 49.55%) 0.7039* C 3 s( 35.51%)p 1.81( 64.37%)d 0.00( 0.12%) 0.0000 0.5957 -0.0151 0.0037 -0.0001 0.0000 0.0000 0.0000 0.0000 0.6819 0.0034 -0.0118 0.0007 0.4208 -0.0391 -0.0011 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0137 0.0101 -0.0303 0.0018 -0.0025 -0.0021 6. (1.68187) BD ( 2) C 2 - C 3 ( 53.57%) 0.7319* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9997 0.0078 0.0186 0.0037 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0053 -0.0056 0.0050 -0.0134 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 ( 46.43%) 0.6814* 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 0.9996 0.0082 0.0177 0.0019 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0200 0.0050 -0.0023 0.0036 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 7. (1.98805) BD ( 1) C 2 -Cl 11 ( 45.94%) 0.6778* C 2 s( 22.53%)p 3.42( 77.02%)d 0.02( 0.45%) -0.0001 0.4742 0.0180 -0.0070 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8774 -0.0024 -0.0124 -0.0114 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0142 0.0088 0.0653 -0.0017 ( 54.06%) 0.7353*Cl 11 s( 17.52%)p 4.69( 82.14%)d 0.02( 0.34%) 0.0000 0.0002 0.4169 0.0378 0.0022 -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 -0.0001 -0.9049 0.0498 -0.0086 -0.0009 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0007 -0.0004 0.0579 0.0069 8. (1.96666) BD ( 1) C 3 - C 4 ( 49.98%) 0.7070* C 3 s( 35.37%)p 1.82( 64.49%)d 0.00( 0.14%) -0.0002 0.5945 -0.0145 -0.0063 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0249 0.0414 -0.0047 0.0018 -0.8013 0.0147 0.0128 -0.0023 0.0000 0.0000 0.0000 0.0000 -0.0080 0.0024 -0.0134 0.0090 0.0324 0.0038 ( 50.02%) 0.7072* C 4 s( 36.09%)p 1.77( 63.79%)d 0.00( 0.12%) -0.0001 0.6004 -0.0213 -0.0001 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.0245 0.0355 -0.0045 0.0019 0.7972 -0.0163 -0.0132 0.0021 -0.0000 -0.0000 0.0000 0.0000 0.0103 -0.0021 -0.0130 0.0070 0.0281 0.0081 9. (1.97778) BD ( 1) C 3 - H 10 ( 61.33%) 0.7831* C 3 s( 29.00%)p 2.45( 70.95%)d 0.00( 0.05%) 0.0003 -0.5380 -0.0225 -0.0031 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7292 0.0083 0.0015 -0.0015 -0.4214 -0.0115 0.0004 0.0021 -0.0000 -0.0000 -0.0000 -0.0000 0.0121 0.0096 0.0144 0.0030 0.0030 0.0021 ( 38.67%) 0.6219* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0011 -0.0011 0.0000 -0.0176 0.0098 10. (1.98024) BD ( 1) C 4 - C 5 ( 50.09%) 0.7077* C 4 s( 34.26%)p 1.91( 65.58%)d 0.00( 0.15%) 0.0000 0.5853 -0.0055 -0.0003 0.0017 -0.0000 -0.0000 -0.0000 -0.0000 0.6914 0.0049 -0.0119 0.0026 -0.4194 0.0411 0.0002 0.0017 -0.0000 -0.0000 0.0000 0.0000 -0.0175 -0.0095 -0.0332 0.0006 -0.0013 -0.0048 ( 49.91%) 0.7065* C 5 s( 38.90%)p 1.57( 61.05%)d 0.00( 0.05%) 0.0000 0.6236 0.0045 -0.0005 0.0002 0.0000 0.0000 0.0000 0.0000 -0.7068 0.0145 0.0045 0.0005 0.3319 0.0215 -0.0096 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0133 0.0059 -0.0168 -0.0010 -0.0039 0.0039 11. (1.65555) BD ( 2) C 4 - C 5 ( 51.05%) 0.7145* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0206 0.0174 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0253 0.0015 0.0020 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 48.95%) 0.6996* C 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 0.0248 0.0173 0.0094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0085 0.0026 0.0212 0.0119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.97636) BD ( 1) C 4 - H 9 ( 61.37%) 0.7834* C 4 s( 29.50%)p 2.39( 70.45%)d 0.00( 0.05%) 0.0003 -0.5428 -0.0208 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 0.7204 0.0043 0.0015 -0.0030 0.4305 0.0064 -0.0020 -0.0022 0.0000 0.0000 -0.0000 -0.0000 -0.0100 -0.0114 0.0145 0.0033 -0.0010 0.0032 ( 38.63%) 0.6215* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 -0.0010 0.0000 -0.0171 -0.0113 13. (1.98024) BD ( 1) C 5 - C 6 ( 49.91%) 0.7065* C 5 s( 38.90%)p 1.57( 61.05%)d 0.00( 0.05%) 0.0000 0.6236 0.0045 -0.0005 0.0002 0.0000 0.0000 0.0000 0.0000 0.7068 -0.0145 -0.0045 -0.0005 0.3319 0.0215 -0.0096 0.0018 0.0000 0.0000 0.0000 0.0000 0.0133 -0.0059 -0.0168 -0.0010 -0.0039 0.0039 ( 50.09%) 0.7077* C 6 s( 34.26%)p 1.91( 65.58%)d 0.00( 0.15%) 0.0000 0.5853 -0.0055 -0.0003 0.0017 0.0000 0.0000 0.0000 0.0000 -0.6914 -0.0049 0.0119 -0.0026 -0.4194 0.0411 0.0002 0.0017 0.0000 0.0000 0.0000 0.0000 0.0175 0.0095 -0.0332 0.0006 -0.0013 -0.0048 14. (1.99541) BD ( 1) C 5 - F 8 ( 27.33%) 0.5228* C 5 s( 21.94%)p 3.55( 77.84%)d 0.01( 0.22%) -0.0002 0.4680 -0.0200 0.0015 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.8809 0.0442 0.0171 0.0143 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0019 -0.0024 0.0395 -0.0250 ( 72.67%) 0.8525* F 8 s( 30.40%)p 2.29( 69.48%)d 0.00( 0.13%) 0.0000 0.5512 -0.0063 0.0068 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8334 -0.0121 0.0015 -0.0032 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0011 -0.0004 0.0359 0.0015 15. (1.97636) BD ( 1) C 6 - H 7 ( 61.37%) 0.7834* C 6 s( 29.50%)p 2.39( 70.45%)d 0.00( 0.05%) -0.0003 0.5428 0.0208 -0.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.7204 0.0043 0.0015 -0.0030 -0.4305 -0.0064 0.0020 0.0022 0.0000 0.0000 0.0000 0.0000 -0.0100 -0.0114 -0.0145 -0.0033 0.0010 -0.0032 ( 38.63%) 0.6215* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 0.0010 0.0000 -0.0171 0.0113 16. (1.99897) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0000 0.0000 -0.0000 -0.0000 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. (1.99854) CR ( 1) C 2 s(100.00%) 1.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99897) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0000 0.0000 -0.0000 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. (1.99902) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -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 -0.0000 0.0000 0.0000 0.0000 20. (1.99848) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 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 -0.0002 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 21. (1.99902) CR ( 1) C 6 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 -0.0000 -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 22. (1.99992) CR ( 1) F 8 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 -0.0000 -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 23. (2.00000) CR ( 1)Cl 11 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 24. (1.99970) CR ( 2)Cl 11 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 25. (1.99999) CR ( 3)Cl 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 -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 26. (1.99999) CR ( 4)Cl 11 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 0.0001 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 27. (1.99991) CR ( 5)Cl 11 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 0.0002 -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 28. (1.98960) LP ( 1) F 8 s( 69.60%)p 0.44( 30.39%)d 0.00( 0.01%) -0.0002 0.8342 0.0035 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.5513 0.0038 0.0017 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0007 0.0003 -0.0100 -0.0001 29. (1.97237) LP ( 2) F 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0074 0.0015 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0232 -0.0014 0.0000 0.0000 0.0000 0.0000 30. (1.92809) LP ( 3) F 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0023 -0.0015 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0234 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99204) LP ( 1)Cl 11 s( 82.60%)p 0.21( 17.39%)d 0.00( 0.01%) -0.0000 -0.0003 0.9088 -0.0097 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0002 0.4167 -0.0149 -0.0030 -0.0010 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0012 0.0008 -0.0106 -0.0024 32. (1.97126) LP ( 2)Cl 11 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 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 0.9998 0.0157 -0.0017 -0.0006 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0107 0.0005 0.0000 0.0000 0.0000 0.0000 33. (1.93150) LP ( 3)Cl 11 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0150 -0.0014 0.0006 -0.0005 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 -0.0132 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (0.00565) RY*( 1) C 1 s( 2.06%)p42.89( 88.15%)d 4.77( 9.80%) 0.0000 0.0196 0.1392 0.0277 0.0058 0.0000 0.0000 0.0000 0.0000 -0.0356 0.5989 -0.0519 0.0353 -0.0085 0.7193 0.0100 -0.0055 0.0000 0.0000 0.0000 0.0000 -0.0921 0.2730 -0.0583 -0.0260 0.0074 -0.1039 35. (0.00279) RY*( 2) C 1 s( 0.60%)p99.99( 97.84%)d 2.59( 1.56%) -0.0000 -0.0114 0.0655 -0.0271 0.0294 -0.0000 -0.0000 -0.0000 -0.0000 -0.0176 -0.7289 0.1117 0.0328 0.0379 0.6426 -0.0764 -0.1146 -0.0000 -0.0000 -0.0000 -0.0000 0.0430 -0.1026 -0.0119 -0.0057 -0.0517 -0.0187 36. (0.00093) RY*( 3) C 1 s( 57.78%)p 0.28( 16.46%)d 0.45( 25.76%) 0.0000 0.0079 0.6728 -0.3528 -0.0263 0.0000 0.0000 0.0000 0.0000 -0.0167 -0.0014 -0.1850 -0.0591 -0.0236 -0.0879 -0.2371 0.2493 0.0000 0.0000 0.0000 0.0000 0.1810 -0.0427 -0.1695 0.0320 -0.4392 0.0181 37. (0.00087) RY*( 4) C 1 s( 0.00%)p 1.00( 71.25%)d 0.40( 28.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0170 0.8369 0.0901 0.0612 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4115 0.0662 -0.1532 -0.3005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (0.00070) RY*( 5) C 1 s( 23.20%)p 0.39( 9.05%)d 2.92( 67.75%) 0.0000 0.0043 0.4746 0.0774 0.0282 -0.0000 -0.0000 -0.0000 -0.0000 -0.0017 -0.1990 -0.0376 0.1507 -0.0012 -0.1581 -0.0026 -0.0415 -0.0000 -0.0000 -0.0000 -0.0000 -0.6301 0.3618 0.2328 -0.1208 0.2722 -0.0820 39. (0.00039) RY*( 6) C 1 s( 0.00%)p 1.00( 5.68%)d16.60( 94.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0094 0.1308 0.1920 0.0523 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2184 -0.4492 0.8025 0.2229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (0.00029) RY*( 7) C 1 s( 37.73%)p 0.98( 36.86%)d 0.67( 25.41%) 0.0000 -0.0016 0.2710 0.5479 -0.0605 0.0000 0.0000 0.0000 0.0000 -0.0012 0.0700 0.3821 -0.0101 -0.0088 0.0285 0.0122 0.4653 0.0000 0.0000 0.0000 0.0000 0.0451 -0.4192 -0.0022 -0.1441 0.1123 -0.2073 41. (0.00024) RY*( 8) C 1 s( 0.00%)p 1.00( 60.60%)d 0.65( 39.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.4372 0.6143 -0.1935 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4397 -0.0511 -0.0903 -0.4358 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. (0.00016) RY*( 9) C 1 s( 4.68%)p15.70( 73.53%)d 4.65( 21.79%) -0.0000 0.0020 0.2007 -0.0439 0.0679 0.0000 0.0000 0.0000 0.0000 -0.0178 -0.0827 -0.0372 -0.0474 0.0141 0.0231 0.8423 0.1197 0.0000 0.0000 0.0000 0.0000 0.3413 0.1849 0.2336 -0.0614 0.0016 0.0943 43. (0.00009) RY*(10) C 1 s( 15.63%)p 2.53( 39.55%)d 2.87( 44.81%) 44. (0.00007) RY*(11) C 1 s( 11.91%)p 2.01( 23.91%)d 5.39( 64.18%) 45. (0.00004) RY*(12) C 1 s( 12.79%)p 2.28( 29.12%)d 4.54( 58.08%) 46. (0.00002) RY*(13) C 1 s( 22.15%)p 2.24( 49.70%)d 1.27( 28.15%) 47. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 48. (0.00001) RY*(15) C 1 s( 5.50%)p13.55( 74.54%)d 3.63( 19.96%) 49. (0.00001) RY*(16) C 1 s( 0.00%)p 1.00( 10.93%)d 8.15( 89.07%) 50. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 98.39%)d 0.02( 1.61%) 51. (0.00000) RY*(18) C 1 s( 95.12%)p 0.03( 2.88%)d 0.02( 1.99%) 52. (0.00001) RY*(19) C 1 s( 8.31%)p 3.77( 31.32%)d 7.27( 60.37%) 53. (0.00000) RY*(20) C 1 s( 0.12%)p65.48( 7.97%)d99.99( 91.90%) 54. (0.00000) RY*(21) C 1 s( 0.00%)p 1.00( 52.78%)d 0.89( 47.22%) 55. (0.00001) RY*(22) C 1 s( 2.53%)p 7.64( 19.30%)d30.94( 78.17%) 56. (0.00689) RY*( 1) C 2 s( 0.54%)p99.99( 93.49%)d11.14( 5.98%) 0.0000 -0.0149 0.0387 0.0586 0.0147 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0158 -0.9660 0.0344 -0.0183 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.1347 -0.1137 -0.0992 -0.1373 57. (0.00645) RY*( 2) C 2 s( 0.00%)p 1.00( 88.85%)d 0.13( 11.15%) 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0284 0.9404 -0.0096 -0.0564 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.3293 0.0554 -0.0000 0.0000 0.0000 0.0000 58. (0.00300) RY*( 3) C 2 s( 0.00%)p 1.00( 28.20%)d 2.55( 71.80%) 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0073 0.5292 -0.0278 -0.0337 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0210 0.0223 0.8467 0.0127 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 59. (0.00084) RY*( 4) C 2 s( 42.74%)p 0.11( 4.75%)d 1.23( 52.51%) -0.0000 0.0365 0.5660 0.3251 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0218 0.2001 0.0735 -0.0393 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.3497 -0.2983 -0.5516 -0.0980 60. (0.00082) RY*( 5) C 2 s( 0.00%)p 1.00( 21.80%)d 3.59( 78.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0011 -0.2829 -0.2235 0.2967 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.8745 -0.1315 0.0000 -0.0000 -0.0000 -0.0000 61. (0.00057) RY*( 6) C 2 s( 14.46%)p 0.23( 3.28%)d 5.69( 82.26%) 0.0000 0.0034 0.3556 -0.1346 0.0043 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0075 -0.1355 -0.0969 0.0706 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.6346 0.3067 -0.4181 0.3887 62. (0.00045) RY*( 7) C 2 s( 0.00%)p 1.00( 58.87%)d 0.70( 41.13%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0173 -0.1560 0.6802 -0.3184 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.3154 0.5584 -0.0000 0.0000 0.0000 0.0000 63. (0.00046) RY*( 8) C 2 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0078 -0.0117 0.0024 0.0068 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.6862 0.7266 -0.0283 -0.0060 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 64. (0.00014) RY*( 9) C 2 s( 54.34%)p 0.02( 1.19%)d 0.82( 44.47%) -0.0000 -0.0165 0.6884 -0.2630 0.0107 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0484 -0.0541 -0.0509 -0.0636 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.2609 0.1839 0.5660 0.1497 65. (0.00011) RY*(10) C 2 s( 36.60%)p 0.24( 8.85%)d 1.49( 54.55%) 0.0000 -0.0344 0.2355 0.5159 -0.2079 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0120 -0.0015 0.2678 0.1290 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.5241 -0.1408 0.3702 -0.3376 66. (0.00005) RY*(11) C 2 s( 7.65%)p11.21( 85.78%)d 0.86( 6.57%) 67. (0.00004) RY*(12) C 2 s( 0.00%)p 1.00( 60.99%)d 0.64( 39.01%) 68. (0.00003) RY*(13) C 2 s( 0.00%)p 1.00( 96.20%)d 0.04( 3.80%) 69. (0.00001) RY*(14) C 2 s( 16.41%)p 0.28( 4.67%)d 4.81( 78.92%) 70. (0.00000) RY*(15) C 2 s( 89.43%)p 0.10( 9.21%)d 0.02( 1.37%) 71. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 35.64%)d 1.81( 64.36%) 72. (0.00001) RY*(17) C 2 s( 12.37%)p 7.00( 86.58%)d 0.09( 1.06%) 73. (0.00001) RY*(18) C 2 s( 0.00%)p 1.00( 34.32%)d 1.91( 65.68%) 74. (0.00001) RY*(19) C 2 s( 0.00%)p 1.00( 95.47%)d 0.05( 4.53%) 75. (0.00001) RY*(20) C 2 s( 25.76%)p 0.10( 2.48%)d 2.79( 71.76%) 76. (0.00000) RY*(21) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 77. (0.00000) RY*(22) C 2 s( 0.00%)p 1.00( 79.69%)d 0.25( 20.31%) 78. (0.00565) RY*( 1) C 3 s( 2.06%)p42.89( 88.15%)d 4.77( 9.80%) 0.0000 0.0196 0.1392 0.0277 0.0058 0.0000 -0.0000 -0.0000 -0.0000 0.0356 -0.5989 0.0519 -0.0353 -0.0085 0.7193 0.0100 -0.0055 0.0000 0.0000 -0.0000 0.0000 0.0921 -0.2730 -0.0583 -0.0260 0.0074 -0.1039 79. (0.00279) RY*( 2) C 3 s( 0.60%)p99.99( 97.84%)d 2.59( 1.56%) -0.0000 -0.0114 0.0655 -0.0271 0.0294 0.0000 0.0000 0.0000 0.0000 0.0176 0.7289 -0.1117 -0.0328 0.0379 0.6426 -0.0764 -0.1146 0.0000 0.0000 -0.0000 0.0000 -0.0430 0.1026 -0.0119 -0.0057 -0.0517 -0.0187 80. (0.00101) RY*( 3) C 3 s( 0.00%)p 1.00( 71.24%)d 0.40( 28.76%) -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0007 0.8389 0.0688 0.0626 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.3942 -0.0856 -0.1815 -0.3033 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 81. (0.00093) RY*( 4) C 3 s( 57.78%)p 0.28( 16.46%)d 0.45( 25.76%) 0.0000 0.0079 0.6728 -0.3528 -0.0263 0.0000 0.0000 0.0000 0.0000 0.0167 0.0014 0.1850 0.0591 -0.0236 -0.0879 -0.2371 0.2493 0.0000 0.0000 -0.0000 0.0000 -0.1810 0.0427 -0.1695 0.0320 -0.4392 0.0181 82. (0.00070) RY*( 5) C 3 s( 23.20%)p 0.39( 9.05%)d 2.92( 67.75%) 0.0000 0.0043 0.4746 0.0774 0.0282 -0.0000 -0.0000 -0.0000 -0.0000 0.0017 0.1990 0.0376 -0.1507 -0.0012 -0.1581 -0.0026 -0.0415 -0.0000 -0.0000 0.0000 -0.0000 0.6301 -0.3618 0.2328 -0.1208 0.2722 -0.0820 83. (0.00037) 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 -0.0009 0.1023 0.2818 0.0268 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.2957 0.4490 0.7738 0.1469 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 84. (0.00029) RY*( 7) C 3 s( 37.73%)p 0.98( 36.86%)d 0.67( 25.41%) 0.0000 -0.0016 0.2710 0.5479 -0.0605 -0.0000 -0.0000 -0.0000 -0.0000 0.0012 -0.0700 -0.3821 0.0101 -0.0088 0.0285 0.0122 0.4653 -0.0000 -0.0000 0.0000 -0.0000 -0.0451 0.4192 -0.0022 -0.1441 0.1123 -0.2073 85. (0.00023) RY*( 8) C 3 s( 0.00%)p 1.00( 57.21%)d 0.75( 42.79%) -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0031 -0.4401 0.5824 -0.1982 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.4093 -0.0143 -0.2066 -0.4664 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 86. (0.00016) RY*( 9) C 3 s( 4.68%)p15.70( 73.53%)d 4.65( 21.79%) -0.0000 0.0020 0.2007 -0.0439 0.0679 -0.0000 -0.0000 -0.0000 -0.0000 0.0178 0.0827 0.0372 0.0474 0.0141 0.0231 0.8423 0.1197 -0.0000 -0.0000 0.0000 -0.0000 -0.3413 -0.1849 0.2336 -0.0614 0.0016 0.0943 87. (0.00009) RY*(10) C 3 s( 15.63%)p 2.53( 39.55%)d 2.87( 44.81%) 88. (0.00007) RY*(11) C 3 s( 11.91%)p 2.01( 23.91%)d 5.39( 64.18%) 89. (0.00004) RY*(12) C 3 s( 12.79%)p 2.28( 29.12%)d 4.54( 58.08%) 90. (0.00002) RY*(13) C 3 s( 22.15%)p 2.24( 49.70%)d 1.27( 28.15%) 91. (0.00000) RY*(14) C 3 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 92. (0.00001) RY*(15) C 3 s( 5.50%)p13.55( 74.53%)d 3.63( 19.97%) 93. (0.00001) RY*(16) C 3 s( 0.00%)p 1.00( 11.01%)d 8.08( 88.99%) 94. (0.00000) RY*(17) C 3 s( 0.00%)p 1.00( 98.39%)d 0.02( 1.61%) 95. (0.00000) RY*(18) C 3 s( 95.12%)p 0.03( 2.88%)d 0.02( 2.00%) 96. (0.00001) RY*(19) C 3 s( 8.31%)p 3.77( 31.32%)d 7.27( 60.37%) 97. (0.00000) RY*(20) C 3 s( 0.12%)p65.43( 7.96%)d99.99( 91.91%) 98. (0.00000) RY*(21) C 3 s( 0.00%)p 1.00( 52.71%)d 0.90( 47.29%) 99. (0.00001) RY*(22) C 3 s( 2.53%)p 7.65( 19.32%)d30.93( 78.15%) 100. (0.00540) RY*( 1) C 4 s( 0.26%)p99.99( 84.95%)d57.61( 14.80%) 0.0000 0.0202 0.0423 0.0168 0.0092 0.0000 -0.0000 0.0000 -0.0000 0.0282 -0.6142 0.0954 -0.0520 0.0009 -0.6769 -0.0150 0.0355 -0.0000 -0.0000 0.0000 0.0000 -0.1888 0.2860 -0.0092 -0.0450 0.1237 -0.1145 101. (0.00268) RY*( 2) C 4 s( 0.18%)p99.99( 97.53%)d12.62( 2.28%) 0.0000 0.0065 0.0396 0.0139 -0.0019 0.0000 -0.0000 0.0000 -0.0000 -0.0184 -0.6881 0.1218 0.0242 0.0400 0.6799 -0.0736 -0.1296 -0.0000 -0.0000 0.0000 0.0000 -0.0546 0.0935 -0.0890 0.0386 -0.0337 0.0244 102. (0.00081) RY*( 3) C 4 s( 58.28%)p 0.17( 9.90%)d 0.55( 31.82%) 0.0000 0.0020 0.7623 -0.0399 0.0083 0.0000 -0.0000 0.0000 -0.0000 0.0051 0.2065 0.0064 -0.0257 0.0188 0.1163 0.0794 -0.1882 -0.0000 -0.0000 0.0000 0.0000 -0.4404 0.1806 0.1351 -0.1266 0.1812 -0.1566 103. (0.00070) RY*( 4) C 4 s( 0.00%)p 1.00( 58.29%)d 0.72( 41.71%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0035 0.7436 0.1617 0.0614 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.5691 0.0906 -0.1462 0.2524 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 104. (0.00043) RY*( 5) C 4 s( 0.00%)p 1.00( 16.32%)d 5.13( 83.68%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0167 0.3660 -0.1026 0.1356 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.4410 0.1469 -0.6320 -0.4705 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 105. (0.00031) RY*( 6) C 4 s( 12.72%)p 3.12( 39.68%)d 3.74( 47.60%) -0.0000 -0.0109 0.1362 0.3294 0.0075 0.0000 -0.0000 0.0000 -0.0000 -0.0031 -0.1673 -0.3507 0.2413 0.0051 -0.0892 0.3018 -0.2975 -0.0000 -0.0000 0.0000 0.0000 0.1558 -0.5010 -0.2662 0.0587 0.2762 -0.2237 106. (0.00029) RY*( 7) C 4 s( 23.39%)p 1.69( 39.59%)d 1.58( 37.02%) 0.0000 0.0154 0.4345 0.2046 -0.0543 0.0000 -0.0000 0.0000 -0.0000 0.0157 -0.1297 -0.0213 -0.3829 0.0223 -0.0353 0.3488 0.3292 -0.0000 -0.0000 0.0000 0.0000 0.3641 -0.0433 0.0016 -0.0018 -0.4779 0.0858 107. (0.00016) RY*( 8) C 4 s( 0.00%)p 1.00( 38.28%)d 1.61( 61.72%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0140 0.5058 -0.3212 0.1535 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.3046 -0.3152 0.6332 -0.1553 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 108. (0.00012) RY*( 9) C 4 s( 27.00%)p 1.39( 37.64%)d 1.31( 35.36%) -0.0000 -0.0005 -0.3336 0.3983 -0.0128 -0.0000 0.0000 -0.0000 0.0000 -0.0185 0.0313 -0.0309 -0.4316 -0.0042 0.1168 0.3920 0.1431 -0.0000 0.0000 -0.0000 -0.0000 -0.4921 -0.0461 0.0789 -0.0221 0.2486 0.2019 109. (0.00008) RY*(10) C 4 s( 1.97%)p22.01( 43.28%)d27.84( 54.76%) 110. (0.00004) RY*(11) C 4 s( 4.02%)p 4.05( 16.28%)d19.84( 79.71%) 111. (0.00003) RY*(12) C 4 s( 5.01%)p13.47( 67.48%)d 5.49( 27.51%) 112. (0.00001) RY*(13) C 4 s( 7.34%)p 7.36( 54.02%)d 5.26( 38.64%) 113. (0.00000) RY*(14) C 4 s( 0.00%)p 1.00( 0.81%)d99.99( 99.19%) 114. (0.00000) RY*(15) C 4 s( 51.41%)p 0.62( 32.13%)d 0.32( 16.46%) 115. (0.00000) RY*(16) C 4 s( 0.00%)p 1.00( 1.80%)d54.57( 98.20%) 116. (0.00000) RY*(17) C 4 s( 0.00%)p 1.00( 85.86%)d 0.16( 14.14%) 117. (0.00001) RY*(18) C 4 s( 9.66%)p 2.47( 23.89%)d 6.88( 66.45%) 118. (0.00000) RY*(19) C 4 s( 0.00%)p 1.00( 98.72%)d 0.01( 1.28%) 119. (0.00000) RY*(20) C 4 s( 91.46%)p 0.08( 7.71%)d 0.01( 0.83%) 120. (0.00000) RY*(21) C 4 s( 0.63%)p50.82( 31.88%)d99.99( 67.49%) 121. (0.00000) RY*(22) C 4 s( 6.82%)p 2.09( 14.23%)d11.58( 78.95%) 122. (0.00805) RY*( 1) C 5 s( 2.84%)p33.34( 94.69%)d 0.87( 2.47%) -0.0000 0.0450 0.1617 0.0112 -0.0097 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0217 -0.9707 0.0588 0.0277 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0101 -0.0727 0.1339 0.0372 123. (0.00405) RY*( 2) C 5 s( 0.00%)p 1.00( 93.37%)d 0.07( 6.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0242 0.9427 -0.0330 -0.2082 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.2521 0.0524 0.0000 0.0000 -0.0000 0.0000 124. (0.00179) RY*( 3) C 5 s( 0.00%)p 1.00( 17.42%)d 4.74( 82.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0088 -0.3522 -0.2238 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0513 0.0159 0.8918 0.1663 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 125. (0.00159) RY*( 4) C 5 s( 0.00%)p 1.00( 40.46%)d 1.47( 59.54%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0131 0.2600 -0.4963 0.3008 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.7597 -0.1349 -0.0000 -0.0000 0.0000 -0.0000 126. (0.00155) RY*( 5) C 5 s( 21.66%)p 0.25( 5.45%)d 3.37( 72.90%) 0.0000 0.0169 0.4437 0.1387 0.0110 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0352 -0.0217 -0.2099 0.0931 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.2929 0.5879 -0.4033 0.3673 127. (0.00067) RY*( 6) C 5 s( 39.21%)p 0.01( 0.50%)d 1.54( 60.29%) 0.0000 -0.0039 0.6179 -0.0998 0.0175 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0136 0.0477 0.0321 0.0388 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.2217 -0.2493 -0.4074 -0.5707 128. (0.00049) RY*( 7) C 5 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 0.0058 -0.0221 0.0110 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9535 -0.2949 0.0571 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 129. (0.00035) RY*( 8) C 5 s( 0.00%)p 1.00( 31.27%)d 2.20( 68.73%) -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0553 0.4731 -0.2930 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.5207 0.6451 -0.0000 -0.0000 -0.0000 -0.0000 130. (0.00021) RY*( 9) C 5 s( 36.69%)p 0.34( 12.41%)d 1.39( 50.90%) 0.0000 -0.0169 0.5016 -0.2965 -0.1646 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0041 0.1710 -0.2929 0.0949 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.1766 -0.2395 0.5042 0.4077 131. (0.00018) RY*(10) C 5 s( 0.00%)p 1.00( 80.58%)d 0.24( 19.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0189 0.7704 -0.3226 0.3284 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0303 0.0094 0.2813 -0.3377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 132. (0.00014) RY*(11) C 5 s( 17.54%)p 0.69( 12.09%)d 4.01( 70.36%) 0.0000 -0.0045 -0.1639 0.3569 -0.1454 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0340 -0.0628 -0.3012 -0.1585 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.6408 -0.1940 -0.3825 0.3302 133. (0.00003) RY*(12) C 5 s( 65.14%)p 0.31( 20.02%)d 0.23( 14.85%) 134. (0.00001) RY*(13) C 5 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 135. (0.00001) RY*(14) C 5 s( 19.46%)p 3.98( 77.51%)d 0.16( 3.03%) 136. (0.00000) RY*(15) C 5 s( 0.00%)p 1.00( 87.27%)d 0.15( 12.73%) 137. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 17.18%)d 4.82( 82.82%) 138. (0.00000) RY*(17) C 5 s( 84.45%)p 0.15( 12.56%)d 0.04( 2.98%) 139. (0.00001) RY*(18) C 5 s( 0.00%)p 1.00( 35.12%)d 1.85( 64.88%) 140. (0.00000) RY*(19) C 5 s( 8.14%)p 0.60( 4.90%)d10.68( 86.96%) 141. (0.00000) RY*(20) C 5 s( 0.00%)p 1.00( 97.54%)d 0.03( 2.46%) 142. (0.00001) RY*(21) C 5 s( 5.14%)p11.66( 59.89%)d 6.81( 34.97%) 143. (0.00000) RY*(22) C 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 144. (0.00540) RY*( 1) C 6 s( 0.26%)p99.99( 84.95%)d57.61( 14.80%) -0.0000 0.0202 0.0423 0.0168 0.0092 -0.0000 -0.0000 -0.0000 -0.0000 -0.0282 0.6142 -0.0954 0.0520 0.0009 -0.6769 -0.0150 0.0355 -0.0000 -0.0000 -0.0000 -0.0000 0.1888 -0.2860 -0.0092 -0.0450 0.1237 -0.1145 145. (0.00268) RY*( 2) C 6 s( 0.18%)p99.99( 97.53%)d12.62( 2.28%) 0.0000 0.0065 0.0396 0.0139 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0184 0.6881 -0.1218 -0.0242 0.0400 0.6799 -0.0736 -0.1296 0.0000 0.0000 0.0000 0.0000 0.0546 -0.0935 -0.0890 0.0386 -0.0337 0.0244 146. (0.00081) RY*( 3) C 6 s( 58.28%)p 0.17( 9.90%)d 0.55( 31.82%) -0.0000 0.0020 0.7623 -0.0399 0.0083 0.0000 0.0000 0.0000 0.0000 -0.0051 -0.2065 -0.0064 0.0257 0.0188 0.1163 0.0794 -0.1882 0.0000 0.0000 0.0000 0.0000 0.4404 -0.1806 0.1351 -0.1266 0.1812 -0.1566 147. (0.00067) RY*( 4) C 6 s( 0.00%)p 1.00( 65.57%)d 0.53( 34.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0095 0.7923 0.1437 0.0844 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4745 -0.1246 -0.2822 0.1550 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 148. (0.00046) RY*( 5) C 6 s( 0.00%)p 1.00( 9.51%)d 9.51( 90.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 -0.2369 0.1498 -0.1288 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5621 0.1082 0.5550 0.5188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 149. (0.00031) RY*( 6) C 6 s( 12.72%)p 3.12( 39.68%)d 3.74( 47.60%) -0.0000 -0.0109 0.1362 0.3294 0.0075 0.0000 0.0000 0.0000 0.0000 0.0031 0.1673 0.3507 -0.2413 0.0051 -0.0892 0.3018 -0.2975 0.0000 0.0000 0.0000 0.0000 -0.1558 0.5010 -0.2662 0.0587 0.2762 -0.2237 150. (0.00029) RY*( 7) C 6 s( 23.39%)p 1.69( 39.59%)d 1.58( 37.02%) 0.0000 0.0154 0.4345 0.2046 -0.0543 0.0000 0.0000 0.0000 0.0000 -0.0157 0.1297 0.0213 0.3829 0.0223 -0.0353 0.3488 0.3292 0.0000 0.0000 0.0000 0.0000 -0.3641 0.0433 0.0016 -0.0018 -0.4779 0.0858 151. (0.00015) RY*( 8) C 6 s( 0.00%)p 1.00( 37.77%)d 1.65( 62.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0159 0.5087 -0.3109 0.1482 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2655 0.3186 0.6593 -0.1252 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 152. (0.00012) RY*( 9) C 6 s( 27.00%)p 1.39( 37.64%)d 1.31( 35.36%) 0.0000 -0.0005 -0.3336 0.3983 -0.0128 0.0000 0.0000 0.0000 0.0000 0.0185 -0.0313 0.0309 0.4316 -0.0042 0.1168 0.3920 0.1431 0.0000 0.0000 0.0000 0.0000 0.4921 0.0461 0.0789 -0.0221 0.2486 0.2019 153. (0.00008) RY*(10) C 6 s( 1.97%)p22.01( 43.28%)d27.84( 54.76%) 154. (0.00004) RY*(11) C 6 s( 4.02%)p 4.05( 16.28%)d19.84( 79.71%) 155. (0.00003) RY*(12) C 6 s( 5.01%)p13.47( 67.48%)d 5.49( 27.51%) 156. (0.00001) RY*(13) C 6 s( 7.34%)p 7.36( 54.02%)d 5.26( 38.64%) 157. (0.00000) RY*(14) C 6 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 158. (0.00000) RY*(15) C 6 s( 51.41%)p 0.62( 32.13%)d 0.32( 16.46%) 159. (0.00000) RY*(16) C 6 s( 0.00%)p 1.00( 1.75%)d56.08( 98.25%) 160. (0.00000) RY*(17) C 6 s( 0.00%)p 1.00( 86.57%)d 0.16( 13.43%) 161. (0.00001) RY*(18) C 6 s( 9.66%)p 2.47( 23.89%)d 6.88( 66.45%) 162. (0.00000) RY*(19) C 6 s( 0.00%)p 1.00( 98.56%)d 0.01( 1.44%) 163. (0.00000) RY*(20) C 6 s( 91.46%)p 0.08( 7.71%)d 0.01( 0.83%) 164. (0.00000) RY*(21) C 6 s( 0.63%)p50.82( 31.88%)d99.99( 67.49%) 165. (0.00000) RY*(22) C 6 s( 6.82%)p 2.09( 14.23%)d11.58( 78.95%) 166. (0.00075) RY*( 1) H 7 s( 99.93%)p 0.00( 0.07%) -0.0010 0.9997 0.0008 0.0000 0.0085 0.0245 167. (0.00021) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 168. (0.00017) RY*( 3) H 7 s( 87.31%)p 0.15( 12.69%) 0.0063 0.0005 0.9344 0.0000 0.3168 -0.1630 169. (0.00005) RY*( 4) H 7 s( 10.35%)p 8.66( 89.65%) 170. (0.00005) RY*( 5) H 7 s( 2.45%)p39.89( 97.55%) 171. (0.00251) RY*( 1) F 8 s( 0.00%)p 1.00( 98.33%)d 0.02( 1.67%) 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0049 0.9910 -0.0188 -0.0273 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1076 -0.0717 0.0000 -0.0000 0.0000 0.0000 172. (0.00112) RY*( 2) F 8 s( 0.00%)p 1.00( 84.86%)d 0.18( 15.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0072 0.9028 0.1774 0.0441 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3847 -0.0584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 173. (0.00056) RY*( 3) F 8 s( 54.03%)p 0.81( 43.99%)d 0.04( 1.99%) 0.0000 0.0043 0.7094 0.1924 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0160 0.6378 -0.1809 0.0041 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0643 0.0071 -0.1253 0.0034 174. (0.00036) RY*( 4) F 8 s( 39.58%)p 1.33( 52.52%)d 0.20( 7.89%) -0.0000 -0.0030 0.6249 0.0724 -0.0107 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0059 -0.6443 0.3069 0.1260 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.2613 0.0701 0.0676 0.0342 175. (0.00007) RY*( 5) F 8 s( 0.00%)p 1.00( 1.92%)d51.16( 98.08%) 176. (0.00004) RY*( 6) F 8 s( 3.42%)p21.90( 74.97%)d 6.31( 21.61%) 177. (0.00002) RY*( 7) F 8 s( 0.00%)p 1.00( 97.25%)d 0.03( 2.75%) 178. (0.00001) RY*( 8) F 8 s( 0.00%)p 1.00( 99.36%)d 0.01( 0.64%) 179. (0.00001) RY*( 9) F 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 180. (0.00001) RY*(10) F 8 s( 7.88%)p 9.77( 77.03%)d 1.91( 15.09%) 181. (0.00000) RY*(11) F 8 s( 0.00%)p 1.00(100.00%) 182. (0.00000) RY*(12) F 8 s( 85.78%)p 0.00( 0.23%)d 0.16( 13.99%) 183. (0.00000) RY*(13) F 8 s( 0.00%)p 1.00( 99.50%)d 0.00( 0.50%) 184. (0.00000) RY*(14) F 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 185. (0.00000) RY*(15) F 8 s( 0.00%)p 1.00( 17.35%)d 4.76( 82.65%) 186. (0.00000) RY*(16) F 8 s( 0.00%)p 1.00( 0.60%)d99.99( 99.40%) 187. (0.00000) RY*(17) F 8 s( 99.83%)p 0.00( 0.15%)d 0.00( 0.02%) 188. (0.00000) RY*(18) F 8 s( 0.00%)p 1.00( 0.95%)d99.99( 99.05%) 189. (0.00000) RY*(19) F 8 s( 9.00%)p 4.20( 37.79%)d 5.91( 53.21%) 190. (0.00000) RY*(20) F 8 s( 0.22%)p 4.53( 0.98%)d99.99( 98.80%) 191. (0.00001) RY*(21) F 8 s( 0.24%)p51.38( 12.08%)d99.99( 87.69%) 192. (0.00000) RY*(22) F 8 s( 0.03%)p11.58( 0.39%)d99.99( 99.58%) 193. (0.00075) RY*( 1) H 9 s( 99.93%)p 0.00( 0.07%) -0.0010 0.9997 0.0008 0.0000 -0.0085 0.0245 194. (0.00021) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 195. (0.00017) RY*( 3) H 9 s( 87.31%)p 0.15( 12.69%) 0.0063 0.0005 0.9344 0.0000 -0.3168 -0.1630 196. (0.00005) RY*( 4) H 9 s( 10.35%)p 8.66( 89.65%) 197. (0.00005) RY*( 5) H 9 s( 2.45%)p39.89( 97.55%) 198. (0.00086) RY*( 1) H 10 s( 99.09%)p 0.01( 0.91%) -0.0026 0.9954 -0.0052 0.0000 0.0366 -0.0880 199. (0.00022) RY*( 2) H 10 s( 91.03%)p 0.10( 8.97%) 0.0049 0.0293 0.9536 0.0000 -0.2437 0.1743 200. (0.00023) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 201. (0.00006) RY*( 4) H 10 s( 0.49%)p99.99( 99.51%) 202. (0.00003) RY*( 5) H 10 s( 9.43%)p 9.60( 90.57%) 203. (0.00458) RY*( 1)Cl 11 s( 0.00%)p 1.00( 31.83%)d 2.14( 68.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0031 0.5421 0.1555 0.0147 0.0092 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 0.8187 -0.1072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 204. (0.00240) RY*( 2)Cl 11 s( 0.00%)p 1.00( 67.93%)d 0.47( 32.07%) 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 -0.0069 0.8232 0.0289 -0.0212 0.0169 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.5642 0.0493 0.0000 -0.0000 0.0000 0.0000 205. (0.00076) RY*( 3)Cl 11 s( 8.31%)p 7.94( 65.98%)d 3.10( 25.71%) -0.0000 0.0000 -0.0121 -0.0381 0.2854 0.0011 0.0006 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 0.0665 0.8018 0.1074 0.0282 -0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.1671 0.0989 0.4683 0.0087 206. (0.00025) RY*( 4)Cl 11 s( 63.45%)p 0.10( 6.44%)d 0.47( 30.11%) -0.0000 0.0000 -0.0102 0.7324 -0.3113 0.0320 0.0006 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 0.0502 0.1530 -0.1934 -0.0162 0.0291 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.4610 -0.1827 0.2298 -0.0485 207. (0.00016) RY*( 5)Cl 11 s( 0.00%)p 1.00( 81.28%)d 0.23( 18.72%) 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 0.0099 -0.2809 0.8255 -0.2116 -0.0874 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3804 -0.2060 -0.0000 0.0000 0.0000 -0.0000 208. (0.00008) RY*( 6)Cl 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 209. (0.00003) RY*( 7)Cl 11 s( 17.86%)p 1.72( 30.64%)d 2.88( 51.50%) 210. (0.00000) RY*( 8)Cl 11 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 211. (0.00001) RY*( 9)Cl 11 s( 74.79%)p 0.10( 7.40%)d 0.24( 17.81%) 212. (0.00000) RY*(10)Cl 11 s( 92.40%)p 0.04( 3.63%)d 0.04( 3.97%) 213. (0.00000) RY*(11)Cl 11 s( 0.00%)p 1.00( 98.91%)d 0.01( 1.09%) 214. (0.00000) RY*(12)Cl 11 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 215. (0.00000) RY*(13)Cl 11 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 216. (0.00001) RY*(14)Cl 11 s( 0.00%)p 1.00( 67.84%)d 0.47( 32.16%) 217. (0.00000) RY*(15)Cl 11 s( 1.01%)p94.45( 95.36%)d 3.60( 3.63%) 218. (0.00000) RY*(16)Cl 11 s( 0.17%)p99.99( 98.00%)d10.75( 1.83%) 219. (0.00000) RY*(17)Cl 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 220. (0.00000) RY*(18)Cl 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 221. (0.00000) RY*(19)Cl 11 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 222. (0.00000) RY*(20)Cl 11 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 223. (0.00001) RY*(21)Cl 11 s( 0.00%)p 1.00( 47.57%)d 1.10( 52.43%) 224. (0.00000) RY*(22)Cl 11 s( 0.00%)p 1.00( 4.41%)d21.68( 95.59%) 225. (0.00000) RY*(23)Cl 11 s( 27.60%)p 0.18( 5.02%)d 2.44( 67.38%) 226. (0.00000) RY*(24)Cl 11 s( 2.90%)p 0.33( 0.96%)d33.21( 96.14%) 227. (0.00001) RY*(25)Cl 11 s( 11.14%)p 7.15( 79.62%)d 0.83( 9.24%) 228. (0.00000) RY*(26)Cl 11 s( 0.26%)p28.65( 7.42%)d99.99( 92.32%) 229. (0.00086) RY*( 1) H 12 s( 99.09%)p 0.01( 0.91%) -0.0026 0.9954 -0.0052 0.0000 -0.0366 -0.0880 230. (0.00022) RY*( 2) H 12 s( 91.03%)p 0.10( 8.97%) 0.0049 0.0293 0.9536 0.0000 0.2437 0.1743 231. (0.00023) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 232. (0.00006) RY*( 4) H 12 s( 0.49%)p99.99( 99.51%) 233. (0.00003) RY*( 5) H 12 s( 9.43%)p 9.60( 90.57%) 234. (0.02753) BD*( 1) C 1 - C 2 ( 50.45%) 0.7103* C 1 s( 35.51%)p 1.81( 64.37%)d 0.00( 0.12%) 0.0000 0.5957 -0.0151 0.0037 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.6819 -0.0034 0.0118 -0.0007 0.4208 -0.0391 -0.0011 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0137 -0.0101 -0.0303 0.0018 -0.0025 -0.0021 ( 49.55%) -0.7039* C 2 s( 38.58%)p 1.59( 61.33%)d 0.00( 0.08%) 0.0000 0.6211 -0.0074 0.0025 0.0001 0.0000 0.0000 0.0000 0.0000 0.7067 -0.0169 -0.0050 0.0023 -0.3366 -0.0166 0.0057 -0.0060 0.0000 0.0000 0.0000 0.0000 -0.0104 -0.0133 -0.0184 -0.0077 0.0106 -0.0072 235. (0.01491) BD*( 1) C 1 - C 6 ( 50.02%) 0.7072* C 1 s( 35.37%)p 1.82( 64.49%)d 0.00( 0.14%) -0.0002 0.5945 -0.0145 -0.0063 0.0001 0.0000 0.0000 0.0000 0.0000 0.0249 -0.0414 0.0047 -0.0018 -0.8013 0.0147 0.0128 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0080 -0.0024 -0.0134 0.0090 0.0324 0.0038 ( 49.98%) -0.7070* C 6 s( 36.09%)p 1.77( 63.79%)d 0.00( 0.12%) -0.0001 0.6004 -0.0213 -0.0001 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0245 -0.0355 0.0045 -0.0019 0.7972 -0.0163 -0.0132 0.0021 0.0000 0.0000 0.0000 0.0000 -0.0103 0.0021 -0.0130 0.0070 0.0281 0.0081 236. (0.33888) BD*( 2) C 1 - C 6 ( 51.29%) 0.7161* C 1 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 0.0201 0.0190 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0135 0.0009 -0.0138 -0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 48.71%) -0.6980* C 6 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 0.0207 0.0193 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0160 0.0008 0.0115 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 237. (0.01332) BD*( 1) C 1 - H 12 ( 38.67%) 0.6219* C 1 s( 29.00%)p 2.45( 70.95%)d 0.00( 0.05%) 0.0003 -0.5380 -0.0225 -0.0031 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.7292 -0.0083 -0.0015 0.0015 -0.4214 -0.0115 0.0004 0.0021 -0.0000 -0.0000 -0.0000 -0.0000 -0.0121 -0.0096 0.0144 0.0030 0.0030 0.0021 ( 61.33%) -0.7831* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0011 -0.0011 -0.0000 0.0176 0.0098 238. (0.02753) BD*( 1) C 2 - C 3 ( 49.55%) 0.7039* C 2 s( 38.58%)p 1.59( 61.33%)d 0.00( 0.08%) -0.0000 -0.6211 0.0074 -0.0025 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.7067 -0.0169 -0.0050 0.0023 0.3366 0.0166 -0.0057 0.0060 -0.0000 -0.0000 -0.0000 -0.0000 -0.0104 -0.0133 0.0184 0.0077 -0.0106 0.0072 ( 50.45%) -0.7103* C 3 s( 35.51%)p 1.81( 64.37%)d 0.00( 0.12%) -0.0000 -0.5957 0.0151 -0.0037 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.6819 -0.0034 0.0118 -0.0007 -0.4208 0.0391 0.0011 0.0018 -0.0000 -0.0000 -0.0000 -0.0000 -0.0137 -0.0101 0.0303 -0.0018 0.0025 0.0021 239. (0.39450) BD*( 2) C 2 - C 3 ( 46.43%) 0.6814* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.9997 -0.0078 -0.0186 -0.0037 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0053 0.0056 -0.0050 0.0134 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 ( 53.57%) -0.7319* 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 -0.9996 -0.0082 -0.0177 -0.0019 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0200 -0.0050 0.0023 -0.0036 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 240. (0.03167) BD*( 1) C 2 -Cl 11 ( 54.06%) 0.7353* C 2 s( 22.53%)p 3.42( 77.02%)d 0.02( 0.45%) -0.0001 0.4742 0.0180 -0.0070 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8774 -0.0024 -0.0124 -0.0114 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0142 0.0088 0.0653 -0.0017 ( 45.94%) -0.6778*Cl 11 s( 17.52%)p 4.69( 82.14%)d 0.02( 0.34%) 0.0000 0.0002 0.4169 0.0378 0.0022 -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 -0.0001 -0.9049 0.0498 -0.0086 -0.0009 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0007 -0.0004 0.0579 0.0069 241. (0.01491) BD*( 1) C 3 - C 4 ( 50.02%) 0.7072* C 3 s( 35.37%)p 1.82( 64.49%)d 0.00( 0.14%) -0.0002 0.5945 -0.0145 -0.0063 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0249 0.0414 -0.0047 0.0018 -0.8013 0.0147 0.0128 -0.0023 0.0000 0.0000 0.0000 0.0000 -0.0080 0.0024 -0.0134 0.0090 0.0324 0.0038 ( 49.98%) -0.7070* C 4 s( 36.09%)p 1.77( 63.79%)d 0.00( 0.12%) -0.0001 0.6004 -0.0213 -0.0001 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.0245 0.0355 -0.0045 0.0019 0.7972 -0.0163 -0.0132 0.0021 -0.0000 -0.0000 0.0000 0.0000 0.0103 -0.0021 -0.0130 0.0070 0.0281 0.0081 242. (0.01332) BD*( 1) C 3 - H 10 ( 38.67%) 0.6219* C 3 s( 29.00%)p 2.45( 70.95%)d 0.00( 0.05%) -0.0003 0.5380 0.0225 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7292 -0.0083 -0.0015 0.0015 0.4214 0.0115 -0.0004 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0121 -0.0096 -0.0144 -0.0030 -0.0030 -0.0021 ( 61.33%) -0.7831* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0011 0.0011 -0.0000 0.0176 -0.0098 243. (0.02661) BD*( 1) C 4 - C 5 ( 49.91%) 0.7065* C 4 s( 34.26%)p 1.91( 65.58%)d 0.00( 0.15%) -0.0000 -0.5853 0.0055 0.0003 -0.0017 0.0000 0.0000 0.0000 0.0000 -0.6914 -0.0049 0.0119 -0.0026 0.4194 -0.0411 -0.0002 -0.0017 0.0000 0.0000 -0.0000 -0.0000 0.0175 0.0095 0.0332 -0.0006 0.0013 0.0048 ( 50.09%) -0.7077* C 5 s( 38.90%)p 1.57( 61.05%)d 0.00( 0.05%) -0.0000 -0.6236 -0.0045 0.0005 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.7068 -0.0145 -0.0045 -0.0005 -0.3319 -0.0215 0.0096 -0.0018 -0.0000 -0.0000 -0.0000 -0.0000 0.0133 -0.0059 0.0168 0.0010 0.0039 -0.0039 244. (0.37106) BD*( 2) C 4 - C 5 ( 48.95%) 0.6996* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9993 -0.0206 -0.0174 -0.0028 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0253 -0.0015 -0.0020 0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 ( 51.05%) -0.7145* C 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9992 -0.0248 -0.0173 -0.0094 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0085 -0.0026 -0.0212 -0.0119 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 245. (0.01196) BD*( 1) C 4 - H 9 ( 38.63%) 0.6215* C 4 s( 29.50%)p 2.39( 70.45%)d 0.00( 0.05%) -0.0003 0.5428 0.0208 -0.0000 -0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.7204 -0.0043 -0.0015 0.0030 -0.4305 -0.0064 0.0020 0.0022 -0.0000 -0.0000 0.0000 0.0000 0.0100 0.0114 -0.0145 -0.0033 0.0010 -0.0032 ( 61.37%) -0.7834* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 0.0010 -0.0000 0.0171 0.0113 246. (0.02661) BD*( 1) C 5 - C 6 ( 50.09%) 0.7077* C 5 s( 38.90%)p 1.57( 61.05%)d 0.00( 0.05%) 0.0000 0.6236 0.0045 -0.0005 0.0002 0.0000 0.0000 0.0000 0.0000 0.7068 -0.0145 -0.0045 -0.0005 0.3319 0.0215 -0.0096 0.0018 0.0000 0.0000 0.0000 0.0000 0.0133 -0.0059 -0.0168 -0.0010 -0.0039 0.0039 ( 49.91%) -0.7065* C 6 s( 34.26%)p 1.91( 65.58%)d 0.00( 0.15%) 0.0000 0.5853 -0.0055 -0.0003 0.0017 0.0000 0.0000 0.0000 0.0000 -0.6914 -0.0049 0.0119 -0.0026 -0.4194 0.0411 0.0002 0.0017 0.0000 0.0000 0.0000 0.0000 0.0175 0.0095 -0.0332 0.0006 -0.0013 -0.0048 247. (0.03194) BD*( 1) C 5 - F 8 ( 72.67%) 0.8525* C 5 s( 21.94%)p 3.55( 77.84%)d 0.01( 0.22%) -0.0002 0.4680 -0.0200 0.0015 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.8809 0.0442 0.0171 0.0143 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0019 -0.0024 0.0395 -0.0250 ( 27.33%) -0.5228* F 8 s( 30.40%)p 2.29( 69.48%)d 0.00( 0.13%) 0.0000 0.5512 -0.0063 0.0068 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8334 -0.0121 0.0015 -0.0032 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0011 -0.0004 0.0359 0.0015 248. (0.01196) BD*( 1) C 6 - H 7 ( 38.63%) 0.6215* C 6 s( 29.50%)p 2.39( 70.45%)d 0.00( 0.05%) 0.0003 -0.5428 -0.0208 0.0000 0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.7204 -0.0043 -0.0015 0.0030 0.4305 0.0064 -0.0020 -0.0022 -0.0000 -0.0000 -0.0000 -0.0000 0.0100 0.0114 0.0145 0.0033 -0.0010 0.0032 ( 61.37%) -0.7834* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 -0.0010 -0.0000 0.0171 -0.0113 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 60.6 270.0 -- -- -- 117.2 90.0 2.2 2. BD ( 1) C 1 - C 6 179.9 90.0 179.0 270.0 1.1 -- -- -- 3. BD ( 2) C 1 - C 6 179.9 90.0 90.0 0.0 90.0 90.0 0.0 90.0 5. BD ( 1) C 2 - C 3 119.4 270.0 117.2 270.0 2.2 -- -- -- 6. BD ( 2) C 2 - C 3 119.4 270.0 90.0 0.0 90.0 90.0 0.0 90.0 8. BD ( 1) C 3 - C 4 179.9 270.0 179.0 90.0 1.1 -- -- -- 10. BD ( 1) C 4 - C 5 118.8 90.0 -- -- -- 63.3 270.0 2.1 11. BD ( 2) C 4 - C 5 118.8 90.0 90.0 0.0 90.0 90.0 0.0 90.0 13. BD ( 1) C 5 - C 6 61.2 90.0 63.3 90.0 2.1 -- -- -- 28. LP ( 1) F 8 -- -- 180.0 0.0 -- -- -- -- 29. LP ( 2) F 8 -- -- 90.0 90.0 -- -- -- -- 30. LP ( 3) F 8 -- -- 90.0 0.0 -- -- -- -- 32. LP ( 2)Cl 11 -- -- 90.0 90.0 -- -- -- -- 33. LP ( 3)Cl 11 -- -- 90.0 0.0 -- -- -- -- 236. BD*( 2) C 1 - C 6 179.9 90.0 90.0 0.0 90.0 90.0 0.0 90.0 239. BD*( 2) C 2 - C 3 119.4 270.0 90.0 0.0 90.0 90.0 0.0 90.0 244. BD*( 2) C 4 - C 5 118.8 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 / 78. RY*( 1) C 3 2.01 1.91 0.056 1. BD ( 1) C 1 - C 2 / 79. RY*( 2) C 3 0.54 1.76 0.028 1. BD ( 1) C 1 - C 2 /144. RY*( 1) C 6 0.79 2.05 0.036 1. BD ( 1) C 1 - C 2 /145. RY*( 2) C 6 2.05 1.83 0.055 1. BD ( 1) C 1 - C 2 /235. BD*( 1) C 1 - C 6 2.89 1.29 0.055 1. BD ( 1) C 1 - C 2 /237. BD*( 1) C 1 - H 12 1.38 1.16 0.036 1. BD ( 1) C 1 - C 2 /238. BD*( 1) C 2 - C 3 3.69 1.29 0.062 1. BD ( 1) C 1 - C 2 /242. BD*( 1) C 3 - H 10 2.27 1.16 0.046 1. BD ( 1) C 1 - C 2 /248. BD*( 1) C 6 - H 7 2.17 1.15 0.045 2. BD ( 1) C 1 - C 6 / 56. RY*( 1) C 2 0.69 1.72 0.031 2. BD ( 1) C 1 - C 6 / 57. RY*( 2) C 2 1.15 1.51 0.037 2. BD ( 1) C 1 - C 6 /123. RY*( 2) C 5 1.58 2.46 0.056 2. BD ( 1) C 1 - C 6 /125. RY*( 4) C 5 0.55 2.63 0.034 2. BD ( 1) C 1 - C 6 /234. BD*( 1) C 1 - C 2 3.51 1.26 0.060 2. BD ( 1) C 1 - C 6 /237. BD*( 1) C 1 - H 12 1.03 1.13 0.031 2. BD ( 1) C 1 - C 6 /240. BD*( 1) C 2 -Cl 11 5.16 0.86 0.059 2. BD ( 1) C 1 - C 6 /246. BD*( 1) C 5 - C 6 2.35 1.27 0.049 2. BD ( 1) C 1 - C 6 /247. BD*( 1) C 5 - F 8 4.25 0.97 0.057 2. BD ( 1) C 1 - C 6 /248. BD*( 1) C 6 - H 7 1.29 1.13 0.034 3. BD ( 2) C 1 - C 6 / 58. RY*( 3) C 2 0.56 1.13 0.024 3. BD ( 2) C 1 - C 6 /239. BD*( 2) C 2 - C 3 19.08 0.27 0.066 3. BD ( 2) C 1 - C 6 /244. BD*( 2) C 4 - C 5 22.34 0.28 0.071 4. BD ( 1) C 1 - H 12 / 56. RY*( 1) C 2 1.30 1.54 0.040 4. BD ( 1) C 1 - H 12 / 60. RY*( 5) C 2 0.58 2.48 0.034 4. BD ( 1) C 1 - H 12 /144. RY*( 1) C 6 1.57 1.85 0.048 4. BD ( 1) C 1 - H 12 /234. BD*( 1) C 1 - C 2 1.04 1.08 0.030 4. BD ( 1) C 1 - H 12 /235. BD*( 1) C 1 - C 6 0.73 1.09 0.025 4. BD ( 1) C 1 - H 12 /238. BD*( 1) C 2 - C 3 4.37 1.08 0.061 4. BD ( 1) C 1 - H 12 /246. BD*( 1) C 5 - C 6 3.13 1.08 0.052 5. BD ( 1) C 2 - C 3 / 34. RY*( 1) C 1 2.01 1.91 0.056 5. BD ( 1) C 2 - C 3 / 35. RY*( 2) C 1 0.54 1.76 0.028 5. BD ( 1) C 2 - C 3 /100. RY*( 1) C 4 0.79 2.05 0.036 5. BD ( 1) C 2 - C 3 /101. RY*( 2) C 4 2.05 1.83 0.055 5. BD ( 1) C 2 - C 3 /234. BD*( 1) C 1 - C 2 3.69 1.29 0.062 5. BD ( 1) C 2 - C 3 /237. BD*( 1) C 1 - H 12 2.27 1.16 0.046 5. BD ( 1) C 2 - C 3 /241. BD*( 1) C 3 - C 4 2.89 1.29 0.055 5. BD ( 1) C 2 - C 3 /242. BD*( 1) C 3 - H 10 1.38 1.16 0.036 5. BD ( 1) C 2 - C 3 /245. BD*( 1) C 4 - H 9 2.17 1.15 0.045 6. BD ( 2) C 2 - C 3 / 37. RY*( 4) C 1 1.71 1.23 0.045 6. BD ( 2) C 2 - C 3 /104. RY*( 5) C 4 0.58 2.48 0.037 6. BD ( 2) C 2 - C 3 /203. RY*( 1)Cl 11 2.43 0.95 0.047 6. BD ( 2) C 2 - C 3 /236. BD*( 2) C 1 - C 6 20.85 0.29 0.070 6. BD ( 2) C 2 - C 3 /244. BD*( 2) C 4 - C 5 17.57 0.29 0.064 7. BD ( 1) C 2 -Cl 11 / 34. RY*( 1) C 1 0.53 1.89 0.028 7. BD ( 1) C 2 -Cl 11 / 78. RY*( 1) C 3 0.53 1.89 0.028 7. BD ( 1) C 2 -Cl 11 /235. BD*( 1) C 1 - C 6 2.14 1.27 0.047 7. BD ( 1) C 2 -Cl 11 /241. BD*( 1) C 3 - C 4 2.14 1.27 0.047 8. BD ( 1) C 3 - C 4 / 56. RY*( 1) C 2 0.69 1.72 0.031 8. BD ( 1) C 3 - C 4 / 57. RY*( 2) C 2 1.15 1.51 0.037 8. BD ( 1) C 3 - C 4 /123. RY*( 2) C 5 1.58 2.46 0.056 8. BD ( 1) C 3 - C 4 /125. RY*( 4) C 5 0.55 2.63 0.034 8. BD ( 1) C 3 - C 4 /238. BD*( 1) C 2 - C 3 3.51 1.26 0.060 8. BD ( 1) C 3 - C 4 /240. BD*( 1) C 2 -Cl 11 5.16 0.86 0.059 8. BD ( 1) C 3 - C 4 /242. BD*( 1) C 3 - H 10 1.03 1.13 0.031 8. BD ( 1) C 3 - C 4 /243. BD*( 1) C 4 - C 5 2.35 1.27 0.049 8. BD ( 1) C 3 - C 4 /245. BD*( 1) C 4 - H 9 1.29 1.13 0.034 8. BD ( 1) C 3 - C 4 /247. BD*( 1) C 5 - F 8 4.25 0.97 0.057 9. BD ( 1) C 3 - H 10 / 56. RY*( 1) C 2 1.30 1.54 0.040 9. BD ( 1) C 3 - H 10 / 60. RY*( 5) C 2 0.58 2.48 0.034 9. BD ( 1) C 3 - H 10 /100. RY*( 1) C 4 1.57 1.85 0.048 9. BD ( 1) C 3 - H 10 /234. BD*( 1) C 1 - C 2 4.37 1.08 0.061 9. BD ( 1) C 3 - H 10 /238. BD*( 1) C 2 - C 3 1.04 1.08 0.030 9. BD ( 1) C 3 - H 10 /241. BD*( 1) C 3 - C 4 0.73 1.09 0.025 9. BD ( 1) C 3 - H 10 /243. BD*( 1) C 4 - C 5 3.13 1.08 0.052 10. BD ( 1) C 4 - C 5 / 78. RY*( 1) C 3 0.52 1.91 0.028 10. BD ( 1) C 4 - C 5 / 79. RY*( 2) C 3 2.34 1.75 0.057 10. BD ( 1) C 4 - C 5 /144. RY*( 1) C 6 1.66 2.05 0.052 10. BD ( 1) C 4 - C 5 /145. RY*( 2) C 6 0.60 1.82 0.030 10. BD ( 1) C 4 - C 5 /171. RY*( 1) F 8 0.62 1.35 0.026 10. BD ( 1) C 4 - C 5 /241. BD*( 1) C 3 - C 4 2.56 1.28 0.051 10. BD ( 1) C 4 - C 5 /242. BD*( 1) C 3 - H 10 2.36 1.15 0.047 10. BD ( 1) C 4 - C 5 /245. BD*( 1) C 4 - H 9 1.08 1.15 0.031 10. BD ( 1) C 4 - C 5 /246. BD*( 1) C 5 - C 6 4.14 1.28 0.065 10. BD ( 1) C 4 - C 5 /248. BD*( 1) C 6 - H 7 1.99 1.15 0.043 11. BD ( 2) C 4 - C 5 / 85. RY*( 8) C 3 0.62 1.76 0.032 11. BD ( 2) C 4 - C 5 /147. RY*( 4) C 6 1.33 0.81 0.032 11. BD ( 2) C 4 - C 5 /172. RY*( 2) F 8 0.78 1.14 0.029 11. BD ( 2) C 4 - C 5 /236. BD*( 2) C 1 - C 6 19.47 0.29 0.067 11. BD ( 2) C 4 - C 5 /239. BD*( 2) C 2 - C 3 21.82 0.28 0.071 12. BD ( 1) C 4 - H 9 / 78. RY*( 1) C 3 1.34 1.71 0.043 12. BD ( 1) C 4 - H 9 / 84. RY*( 7) C 3 0.67 3.06 0.041 12. BD ( 1) C 4 - H 9 /122. RY*( 1) C 5 0.83 1.63 0.033 12. BD ( 1) C 4 - H 9 /238. BD*( 1) C 2 - C 3 3.40 1.09 0.054 12. BD ( 1) C 4 - H 9 /241. BD*( 1) C 3 - C 4 0.90 1.09 0.028 12. BD ( 1) C 4 - H 9 /243. BD*( 1) C 4 - C 5 0.59 1.09 0.023 12. BD ( 1) C 4 - H 9 /246. BD*( 1) C 5 - C 6 3.81 1.09 0.057 12. BD ( 1) C 4 - H 9 /247. BD*( 1) C 5 - F 8 1.25 0.79 0.028 13. BD ( 1) C 5 - C 6 / 34. RY*( 1) C 1 0.52 1.91 0.028 13. BD ( 1) C 5 - C 6 / 35. RY*( 2) C 1 2.34 1.75 0.057 13. BD ( 1) C 5 - C 6 /100. RY*( 1) C 4 1.66 2.05 0.052 13. BD ( 1) C 5 - C 6 /101. RY*( 2) C 4 0.60 1.82 0.030 13. BD ( 1) C 5 - C 6 /171. RY*( 1) F 8 0.62 1.35 0.026 13. BD ( 1) C 5 - C 6 /235. BD*( 1) C 1 - C 6 2.56 1.28 0.051 13. BD ( 1) C 5 - C 6 /237. BD*( 1) C 1 - H 12 2.36 1.15 0.047 13. BD ( 1) C 5 - C 6 /243. BD*( 1) C 4 - C 5 4.14 1.28 0.065 13. BD ( 1) C 5 - C 6 /245. BD*( 1) C 4 - H 9 1.99 1.15 0.043 13. BD ( 1) C 5 - C 6 /248. BD*( 1) C 6 - H 7 1.08 1.15 0.031 14. BD ( 1) C 5 - F 8 /122. RY*( 1) C 5 0.75 2.12 0.036 14. BD ( 1) C 5 - F 8 /235. BD*( 1) C 1 - C 6 1.14 1.57 0.038 14. BD ( 1) C 5 - F 8 /241. BD*( 1) C 3 - C 4 1.14 1.57 0.038 15. BD ( 1) C 6 - H 7 / 34. RY*( 1) C 1 1.34 1.71 0.043 15. BD ( 1) C 6 - H 7 / 40. RY*( 7) C 1 0.67 3.06 0.041 15. BD ( 1) C 6 - H 7 /122. RY*( 1) C 5 0.83 1.63 0.033 15. BD ( 1) C 6 - H 7 /234. BD*( 1) C 1 - C 2 3.40 1.09 0.054 15. BD ( 1) C 6 - H 7 /235. BD*( 1) C 1 - C 6 0.90 1.09 0.028 15. BD ( 1) C 6 - H 7 /243. BD*( 1) C 4 - C 5 3.81 1.09 0.057 15. BD ( 1) C 6 - H 7 /246. BD*( 1) C 5 - C 6 0.59 1.09 0.023 15. BD ( 1) C 6 - H 7 /247. BD*( 1) C 5 - F 8 1.25 0.79 0.028 16. CR ( 1) C 1 / 56. RY*( 1) C 2 0.51 11.05 0.067 16. CR ( 1) C 1 / 57. RY*( 2) C 2 2.29 10.85 0.141 16. CR ( 1) C 1 /145. RY*( 2) C 6 1.07 11.14 0.097 16. CR ( 1) C 1 /238. BD*( 1) C 2 - C 3 0.97 10.60 0.091 16. CR ( 1) C 1 /240. BD*( 1) C 2 -Cl 11 0.96 10.19 0.089 16. CR ( 1) C 1 /246. BD*( 1) C 5 - C 6 0.55 10.60 0.068 17. CR ( 1) C 2 / 35. RY*( 2) C 1 1.92 11.13 0.130 17. CR ( 1) C 2 / 79. RY*( 2) C 3 1.92 11.13 0.130 17. CR ( 1) C 2 /234. BD*( 1) C 1 - C 2 0.78 10.66 0.082 17. CR ( 1) C 2 /235. BD*( 1) C 1 - C 6 0.64 10.66 0.074 17. CR ( 1) C 2 /238. BD*( 1) C 2 - C 3 0.78 10.66 0.082 17. CR ( 1) C 2 /240. BD*( 1) C 2 -Cl 11 2.48 10.25 0.144 17. CR ( 1) C 2 /241. BD*( 1) C 3 - C 4 0.64 10.66 0.074 18. CR ( 1) C 3 / 56. RY*( 1) C 2 0.51 11.05 0.067 18. CR ( 1) C 3 / 57. RY*( 2) C 2 2.29 10.85 0.141 18. CR ( 1) C 3 /101. RY*( 2) C 4 1.07 11.14 0.097 18. CR ( 1) C 3 /234. BD*( 1) C 1 - C 2 0.97 10.60 0.091 18. CR ( 1) C 3 /240. BD*( 1) C 2 -Cl 11 0.96 10.19 0.089 18. CR ( 1) C 3 /243. BD*( 1) C 4 - C 5 0.55 10.60 0.068 19. CR ( 1) C 4 / 79. RY*( 2) C 3 0.97 11.07 0.093 19. CR ( 1) C 4 / 81. RY*( 4) C 3 0.51 11.14 0.068 19. CR ( 1) C 4 /123. RY*( 2) C 5 2.03 11.79 0.138 19. CR ( 1) C 4 /238. BD*( 1) C 2 - C 3 0.71 10.60 0.078 19. CR ( 1) C 4 /246. BD*( 1) C 5 - C 6 0.96 10.60 0.091 19. CR ( 1) C 4 /247. BD*( 1) C 5 - F 8 0.61 10.30 0.071 20. CR ( 1) C 5 /101. RY*( 2) C 4 1.60 11.23 0.120 20. CR ( 1) C 5 /145. RY*( 2) C 6 1.60 11.23 0.120 20. CR ( 1) C 5 /235. BD*( 1) C 1 - C 6 0.58 10.69 0.070 20. CR ( 1) C 5 /241. BD*( 1) C 3 - C 4 0.58 10.69 0.070 20. CR ( 1) C 5 /243. BD*( 1) C 4 - C 5 1.11 10.69 0.098 20. CR ( 1) C 5 /246. BD*( 1) C 5 - C 6 1.11 10.69 0.098 20. CR ( 1) C 5 /247. BD*( 1) C 5 - F 8 3.17 10.40 0.163 21. CR ( 1) C 6 / 35. RY*( 2) C 1 0.97 11.07 0.093 21. CR ( 1) C 6 / 36. RY*( 3) C 1 0.51 11.14 0.068 21. CR ( 1) C 6 /123. RY*( 2) C 5 2.03 11.79 0.138 21. CR ( 1) C 6 /234. BD*( 1) C 1 - C 2 0.71 10.60 0.078 21. CR ( 1) C 6 /243. BD*( 1) C 4 - C 5 0.96 10.60 0.091 21. CR ( 1) C 6 /247. BD*( 1) C 5 - F 8 0.61 10.30 0.071 22. CR ( 1) F 8 /122. RY*( 1) C 5 2.52 25.53 0.227 24. CR ( 2)Cl 11 / 56. RY*( 1) C 2 2.24 11.45 0.143 24. CR ( 2)Cl 11 / 59. RY*( 4) C 2 0.65 11.38 0.077 24. CR ( 2)Cl 11 /234. BD*( 1) C 1 - C 2 0.66 11.00 0.077 24. CR ( 2)Cl 11 /238. BD*( 1) C 2 - C 3 0.66 11.00 0.077 28. LP ( 1) F 8 /122. RY*( 1) C 5 8.59 2.13 0.121 28. LP ( 1) F 8 /243. BD*( 1) C 4 - C 5 1.13 1.59 0.038 28. LP ( 1) F 8 /246. BD*( 1) C 5 - C 6 1.13 1.59 0.038 29. LP ( 2) F 8 /125. RY*( 4) C 5 0.79 2.34 0.039 29. LP ( 2) F 8 /243. BD*( 1) C 4 - C 5 6.06 0.97 0.069 29. LP ( 2) F 8 /246. BD*( 1) C 5 - C 6 6.06 0.97 0.069 30. LP ( 3) F 8 /124. RY*( 3) C 5 1.22 1.86 0.043 30. LP ( 3) F 8 /131. RY*( 10) C 5 0.68 1.54 0.030 30. LP ( 3) F 8 /244. BD*( 2) C 4 - C 5 18.29 0.43 0.086 31. LP ( 1)Cl 11 / 56. RY*( 1) C 2 3.34 1.94 0.072 31. LP ( 1)Cl 11 /234. BD*( 1) C 1 - C 2 1.63 1.48 0.044 31. LP ( 1)Cl 11 /238. BD*( 1) C 2 - C 3 1.63 1.48 0.044 32. LP ( 2)Cl 11 / 57. RY*( 2) C 2 1.15 1.12 0.032 32. LP ( 2)Cl 11 /234. BD*( 1) C 1 - C 2 4.22 0.87 0.054 32. LP ( 2)Cl 11 /238. BD*( 1) C 2 - C 3 4.22 0.87 0.054 33. LP ( 3)Cl 11 / 58. RY*( 3) C 2 0.98 1.18 0.031 33. LP ( 3)Cl 11 /239. BD*( 2) C 2 - C 3 12.37 0.32 0.062 236. BD*( 2) C 1 - C 6 / 41. RY*( 8) C 1 0.58 1.23 0.058 236. BD*( 2) C 1 - C 6 /147. RY*( 4) C 6 1.81 0.52 0.066 239. BD*( 2) C 2 - C 3 / 37. RY*( 4) C 1 0.62 0.95 0.049 239. BD*( 2) C 2 - C 3 / 58. RY*( 3) C 2 0.89 0.85 0.055 239. BD*( 2) C 2 - C 3 / 80. RY*( 3) C 3 2.39 1.00 0.098 239. BD*( 2) C 2 - C 3 /203. RY*( 1)Cl 11 0.85 0.67 0.048 244. BD*( 2) C 4 - C 5 /103. RY*( 4) C 4 2.28 0.66 0.080 244. BD*( 2) C 4 - C 5 /124. RY*( 3) C 5 0.57 1.43 0.059 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H4FCl) 1. BD ( 1) C 1 - C 2 1.97928 -0.74449 238(g),235(g),242(v),248(v) 145(v),78(v),237(g),144(v) 79(v) 2. BD ( 1) C 1 - C 6 1.96666 -0.72327 240(v),247(v),234(g),246(g) 123(v),248(g),57(v),237(g) 56(v),125(v) 3. BD ( 2) C 1 - C 6 1.68021 -0.27746 244(v),239(v),58(v) 4. BD ( 1) C 1 - H 12 1.97778 -0.54071 238(v),246(v),144(v),56(v) 234(g),235(g),60(v) 5. BD ( 1) C 2 - C 3 1.97928 -0.74449 234(g),241(g),237(v),245(v) 101(v),34(v),242(g),100(v) 35(v) 6. BD ( 2) C 2 - C 3 1.68187 -0.28770 236(v),244(v),203(v),37(v) 104(v) 7. BD ( 1) C 2 -Cl 11 1.98805 -0.72303 235(v),241(v),34(v),78(v) 8. BD ( 1) C 3 - C 4 1.96666 -0.72327 240(v),247(v),238(g),243(g) 123(v),245(g),57(v),242(g) 56(v),125(v) 9. BD ( 1) C 3 - H 10 1.97778 -0.54071 234(v),243(v),100(v),56(v) 238(g),241(g),60(v) 10. BD ( 1) C 4 - C 5 1.98024 -0.73923 246(g),241(g),242(v),79(v) 248(v),144(v),245(g),171(v) 145(v),78(v) 11. BD ( 2) C 4 - C 5 1.65555 -0.28706 239(v),236(v),147(v),172(v) 85(v) 12. BD ( 1) C 4 - H 9 1.97636 -0.54418 246(v),238(v),78(v),247(v) 241(g),122(v),84(v),243(g) 13. BD ( 1) C 5 - C 6 1.98024 -0.73923 243(g),235(g),237(v),35(v) 245(v),100(v),248(g),171(v) 101(v),34(v) 14. BD ( 1) C 5 - F 8 1.99541 -1.02830 235(v),241(v),122(g) 15. BD ( 1) C 6 - H 7 1.97636 -0.54418 243(v),234(v),34(v),247(v) 235(g),122(v),40(v),246(g) 16. CR ( 1) C 1 1.99897 -10.05465 57(v),145(v),238(v),240(v) 246(v),56(v) 17. CR ( 1) C 2 1.99854 -10.11852 240(g),35(v),79(v),234(g) 238(g),235(v),241(v) 18. CR ( 1) C 3 1.99897 -10.05465 57(v),101(v),234(v),240(v) 243(v),56(v) 19. CR ( 1) C 4 1.99902 -10.05560 123(v),79(v),246(v),238(v) 247(v),81(v) 20. CR ( 1) C 5 1.99848 -10.14902 247(g),101(v),145(v),243(g) 246(g),235(v),241(v) 21. CR ( 1) C 6 1.99902 -10.05560 123(v),35(v),243(v),234(v) 247(v),36(v) 22. CR ( 1) F 8 1.99992 -24.44274 122(v) 23. CR ( 1)Cl 11 2.00000 -100.26136 24. CR ( 2)Cl 11 1.99970 -10.45623 56(v),234(v),238(v),59(v) 25. CR ( 3)Cl 11 1.99999 -7.22606 26. CR ( 4)Cl 11 1.99999 -7.22581 27. CR ( 5)Cl 11 1.99991 -7.23369 28. LP ( 1) F 8 1.98960 -1.04743 122(v),243(v),246(v) 29. LP ( 2) F 8 1.97237 -0.43028 243(v),246(v),125(v) 30. LP ( 3) F 8 1.92809 -0.42984 244(v),124(v),131(v) 31. LP ( 1)Cl 11 1.99204 -0.93876 56(v),234(v),238(v) 32. LP ( 2)Cl 11 1.97126 -0.32860 234(v),238(v),57(v) 33. LP ( 3)Cl 11 1.93150 -0.32740 239(v),58(v) 34. RY*( 1) C 1 0.00565 1.16822 35. RY*( 2) C 1 0.00279 1.01340 36. RY*( 3) C 1 0.00093 1.08713 37. RY*( 4) C 1 0.00087 0.94632 38. RY*( 5) C 1 0.00070 1.88527 39. RY*( 6) C 1 0.00039 1.85130 40. RY*( 7) C 1 0.00029 2.51276 41. RY*( 8) C 1 0.00024 1.23901 42. RY*( 9) C 1 0.00016 1.30390 43. RY*( 10) C 1 0.00009 2.26243 44. RY*( 11) C 1 0.00007 2.44799 45. RY*( 12) C 1 0.00004 1.78735 46. RY*( 13) C 1 0.00002 1.49912 47. RY*( 14) C 1 0.00000 2.62752 48. RY*( 15) C 1 0.00001 2.84843 49. RY*( 16) C 1 0.00001 2.00383 50. RY*( 17) C 1 0.00000 2.80940 51. RY*( 18) C 1 0.00000 20.41305 52. RY*( 19) C 1 0.00001 3.01524 53. RY*( 20) C 1 0.00000 3.33232 54. RY*( 21) C 1 0.00000 0.73040 55. RY*( 22) C 1 0.00001 2.94928 56. RY*( 1) C 2 0.00689 0.99727 57. RY*( 2) C 2 0.00645 0.79124 58. RY*( 3) C 2 0.00300 0.84834 59. RY*( 4) C 2 0.00084 0.92614 60. RY*( 5) C 2 0.00082 1.94221 61. RY*( 6) C 2 0.00057 2.22279 62. RY*( 7) C 2 0.00045 1.84627 63. RY*( 8) C 2 0.00046 2.63050 64. RY*( 9) C 2 0.00014 1.33828 65. RY*( 10) C 2 0.00011 3.19831 66. RY*( 11) C 2 0.00005 5.09220 67. RY*( 12) C 2 0.00004 2.08805 68. RY*( 13) C 2 0.00003 3.05052 69. RY*( 14) C 2 0.00001 2.97361 70. RY*( 15) C 2 0.00000 19.11696 71. RY*( 16) C 2 0.00000 1.74107 72. RY*( 17) C 2 0.00001 0.72524 73. RY*( 18) C 2 0.00001 2.74017 74. RY*( 19) C 2 0.00001 0.46511 75. RY*( 20) C 2 0.00001 2.68321 76. RY*( 21) C 2 0.00000 1.78945 77. RY*( 22) C 2 0.00000 2.71067 78. RY*( 1) C 3 0.00565 1.16822 79. RY*( 2) C 3 0.00279 1.01340 80. RY*( 3) C 3 0.00101 0.99291 81. RY*( 4) C 3 0.00093 1.08713 82. RY*( 5) C 3 0.00070 1.88527 83. RY*( 6) C 3 0.00037 1.57147 84. RY*( 7) C 3 0.00029 2.51276 85. RY*( 8) C 3 0.00023 1.47560 86. RY*( 9) C 3 0.00016 1.30390 87. RY*( 10) C 3 0.00009 2.26243 88. RY*( 11) C 3 0.00007 2.44799 89. RY*( 12) C 3 0.00004 1.78735 90. RY*( 13) C 3 0.00002 1.49912 91. RY*( 14) C 3 0.00000 2.62474 92. RY*( 15) C 3 0.00001 2.84870 93. RY*( 16) C 3 0.00001 2.00091 94. RY*( 17) C 3 0.00000 2.80923 95. RY*( 18) C 3 0.00000 20.41298 96. RY*( 19) C 3 0.00001 3.01531 97. RY*( 20) C 3 0.00000 3.33273 98. RY*( 21) C 3 0.00000 0.73145 99. RY*( 22) C 3 0.00001 2.94858 100. RY*( 1) C 4 0.00540 1.30898 101. RY*( 2) C 4 0.00268 1.08112 102. RY*( 3) C 4 0.00081 1.83711 103. RY*( 4) C 4 0.00070 0.66074 104. RY*( 5) C 4 0.00043 2.18848 105. RY*( 6) C 4 0.00031 1.69002 106. RY*( 7) C 4 0.00029 1.99959 107. RY*( 8) C 4 0.00016 0.94588 108. RY*( 9) C 4 0.00012 2.01007 109. RY*( 10) C 4 0.00008 2.94763 110. RY*( 11) C 4 0.00004 2.96669 111. RY*( 12) C 4 0.00003 2.82381 112. RY*( 13) C 4 0.00001 2.09469 113. RY*( 14) C 4 0.00000 2.91385 114. RY*( 15) C 4 0.00000 1.24475 115. RY*( 16) C 4 0.00000 2.36019 116. RY*( 17) C 4 0.00000 0.38158 117. RY*( 18) C 4 0.00001 2.80871 118. RY*( 19) C 4 0.00000 2.79442 119. RY*( 20) C 4 0.00000 20.13241 120. RY*( 21) C 4 0.00000 1.75106 121. RY*( 22) C 4 0.00000 3.15592 122. RY*( 1) C 5 0.00805 1.08671 123. RY*( 2) C 5 0.00405 1.73885 124. RY*( 3) C 5 0.00179 1.43132 125. RY*( 4) C 5 0.00159 1.90625 126. RY*( 5) C 5 0.00155 2.14980 127. RY*( 6) C 5 0.00067 1.99242 128. RY*( 7) C 5 0.00049 2.73650 129. RY*( 8) C 5 0.00035 2.39721 130. RY*( 9) C 5 0.00021 1.53840 131. RY*( 10) C 5 0.00018 1.11508 132. RY*( 11) C 5 0.00014 4.40896 133. RY*( 12) C 5 0.00003 5.48705 134. RY*( 13) C 5 0.00001 1.47217 135. RY*( 14) C 5 0.00001 2.69882 136. RY*( 15) C 5 0.00000 0.66432 137. RY*( 16) C 5 0.00000 1.98892 138. RY*( 17) C 5 0.00000 13.60759 139. RY*( 18) C 5 0.00001 2.77266 140. RY*( 19) C 5 0.00000 3.52489 141. RY*( 20) C 5 0.00000 2.71322 142. RY*( 21) C 5 0.00001 1.66266 143. RY*( 22) C 5 0.00000 1.67301 144. RY*( 1) C 6 0.00540 1.30898 145. RY*( 2) C 6 0.00268 1.08112 146. RY*( 3) C 6 0.00081 1.83711 147. RY*( 4) C 6 0.00067 0.52249 148. RY*( 5) C 6 0.00046 2.28879 149. RY*( 6) C 6 0.00031 1.69002 150. RY*( 7) C 6 0.00029 1.99959 151. RY*( 8) C 6 0.00015 0.98195 152. RY*( 9) C 6 0.00012 2.01007 153. RY*( 10) C 6 0.00008 2.94763 154. RY*( 11) C 6 0.00004 2.96669 155. RY*( 12) C 6 0.00003 2.82381 156. RY*( 13) C 6 0.00001 2.09469 157. RY*( 14) C 6 0.00000 2.91641 158. RY*( 15) C 6 0.00000 1.24475 159. RY*( 16) C 6 0.00000 2.37937 160. RY*( 17) C 6 0.00000 0.36235 161. RY*( 18) C 6 0.00001 2.80871 162. RY*( 19) C 6 0.00000 2.79380 163. RY*( 20) C 6 0.00000 20.13241 164. RY*( 21) C 6 0.00000 1.75106 165. RY*( 22) C 6 0.00000 3.15592 166. RY*( 1) H 7 0.00075 1.09703 167. RY*( 2) H 7 0.00021 1.91491 168. RY*( 3) H 7 0.00017 2.06075 169. RY*( 4) H 7 0.00005 2.61246 170. RY*( 5) H 7 0.00005 2.56907 171. RY*( 1) F 8 0.00251 0.61134 172. RY*( 2) F 8 0.00112 0.85636 173. RY*( 3) F 8 0.00056 1.21419 174. RY*( 4) F 8 0.00036 0.98577 175. RY*( 5) F 8 0.00007 3.24400 176. RY*( 6) F 8 0.00004 3.97590 177. RY*( 7) F 8 0.00002 1.10972 178. RY*( 8) F 8 0.00001 1.62781 179. RY*( 9) F 8 0.00001 2.35643 180. RY*( 10) F 8 0.00001 2.80853 181. RY*( 11) F 8 0.00000 6.22763 182. RY*( 12) F 8 0.00000 1.71779 183. RY*( 13) F 8 0.00000 6.37462 184. RY*( 14) F 8 0.00000 8.83214 185. RY*( 15) F 8 0.00000 2.28706 186. RY*( 16) F 8 0.00000 9.13313 187. RY*( 17) F 8 0.00000 66.62640 188. RY*( 18) F 8 0.00000 8.85911 189. RY*( 19) F 8 0.00000 3.68915 190. RY*( 20) F 8 0.00000 9.00255 191. RY*( 21) F 8 0.00001 2.45044 192. RY*( 22) F 8 0.00000 9.54668 193. RY*( 1) H 9 0.00075 1.09703 194. RY*( 2) H 9 0.00021 1.91491 195. RY*( 3) H 9 0.00017 2.06075 196. RY*( 4) H 9 0.00005 2.61246 197. RY*( 5) H 9 0.00005 2.56907 198. RY*( 1) H 10 0.00086 1.08651 199. RY*( 2) H 10 0.00022 2.12264 200. RY*( 3) H 10 0.00023 1.90028 201. RY*( 4) H 10 0.00006 2.56473 202. RY*( 5) H 10 0.00003 2.61828 203. RY*( 1)Cl 11 0.00458 0.66662 204. RY*( 2)Cl 11 0.00240 0.65343 205. RY*( 3)Cl 11 0.00076 0.69166 206. RY*( 4)Cl 11 0.00025 0.77968 207. RY*( 5)Cl 11 0.00016 0.92618 208. RY*( 6)Cl 11 0.00008 0.53968 209. RY*( 7)Cl 11 0.00003 1.53575 210. RY*( 8)Cl 11 0.00000 23.48431 211. RY*( 9)Cl 11 0.00001 1.16887 212. RY*( 10)Cl 11 0.00000 16.44861 213. RY*( 11)Cl 11 0.00000 4.82135 214. RY*( 12)Cl 11 0.00000 23.10649 215. RY*( 13)Cl 11 0.00000 207.74869 216. RY*( 14)Cl 11 0.00001 0.63910 217. RY*( 15)Cl 11 0.00000 5.43989 218. RY*( 16)Cl 11 0.00000 22.87122 219. RY*( 17)Cl 11 0.00000 0.85583 220. RY*( 18)Cl 11 0.00000 2.34912 221. RY*( 19)Cl 11 0.00000 3.91289 222. RY*( 20)Cl 11 0.00000 2.44816 223. RY*( 21)Cl 11 0.00001 0.85441 224. RY*( 22)Cl 11 0.00000 2.49578 225. RY*( 23)Cl 11 0.00000 0.87455 226. RY*( 24)Cl 11 0.00000 2.33741 227. RY*( 25)Cl 11 0.00001 2.09442 228. RY*( 26)Cl 11 0.00000 2.68264 229. RY*( 1) H 12 0.00086 1.08651 230. RY*( 2) H 12 0.00022 2.12264 231. RY*( 3) H 12 0.00023 1.90028 232. RY*( 4) H 12 0.00006 2.56473 233. RY*( 5) H 12 0.00003 2.61828 234. BD*( 1) C 1 - C 2 0.02753 0.54157 235. BD*( 1) C 1 - C 6 0.01491 0.54494 236. BD*( 2) C 1 - C 6 0.33888 0.00416 244(v),239(v),147(g),41(g) 237. BD*( 1) C 1 - H 12 0.01332 0.41095 238. BD*( 1) C 2 - C 3 0.02753 0.54157 239. BD*( 2) C 2 - C 3 0.39450 -0.00438 244(v),236(v),80(g),58(g) 203(v),37(v) 240. BD*( 1) C 2 -Cl 11 0.03167 0.13239 241. BD*( 1) C 3 - C 4 0.01491 0.54494 242. BD*( 1) C 3 - H 10 0.01332 0.41095 243. BD*( 1) C 4 - C 5 0.02661 0.54237 244. BD*( 2) C 4 - C 5 0.37106 0.00094 236(v),239(v),103(g),124(g) 245. BD*( 1) C 4 - H 9 0.01196 0.40759 246. BD*( 1) C 5 - C 6 0.02661 0.54237 247. BD*( 1) C 5 - F 8 0.03194 0.24893 248. BD*( 1) C 6 - H 7 0.01196 0.40759 ------------------------------- Total Lewis 64.53913 ( 97.7866%) Valence non-Lewis 1.35670 ( 2.0556%) Rydberg non-Lewis 0.10417 ( 0.1578%) ------------------------------- Total unit 1 66.00000 (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)\C6H4Cl1F1\BESSELMAN\03-Au g-2024\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Co nnectivity\\C6H4FCl chlorofluorobenzene\\0,1\C\C,1,1.388723634\C,2,1.3 88723634,1,121.1302452\C,3,1.390892174,2,119.5361724,1,0.,0\C,4,1.3834 95925,3,118.7371697,2,0.,0\C,1,1.390892174,2,119.5361724,3,0.,0\H,6,1. 081763182,1,121.2768055,2,180.,0\F,5,1.352389,6,118.8384647,1,180.,0\H ,4,1.081763182,5,119.9860248,6,180.,0\H,3,1.08159755,4,120.3571378,5,1 80.,0\Cl,2,1.756024,1,119.4348774,6,180.,0\H,1,1.08159755,2,120.106689 8,3,180.,0\\Version=ES64L-G16RevC.01\State=1-A1\HF=-791.2125718\RMSD=6 .882e-09\Dipole=0.0525442,0.,-0.0296493\Quadrupole=-2.1049357,-1.27184 87,3.3767844,0.,4.5381575,0.\PG=C02V [C2(F1C1C1Cl1),SGV(C4H4)]\\@ The archive entry for this job was punched. COLLEGE PROFESSOR: SOMEONE WHO TALKS IN OTHER PEOPLE'S SLEEP. Job cpu time: 0 days 0 hours 1 minutes 3.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 3.2 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 3 22:04:17 2024.