Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273183/Gau-65742.inp" -scrdir="/scratch/webmo-1704971/273183/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 65743. 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 22-Aug-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; --------------------------------- C5H11(+1) 3-pentyl carbocation C2 --------------------------------- Symbolic Z-matrix: Charge = 1 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 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 H 4 B9 3 A8 2 D7 0 H 3 B10 2 A9 1 D8 0 H 2 B11 1 A10 3 D9 0 H 2 B12 1 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.53364 B2 1.43679 B3 1.43679 B4 1.53364 B5 1.08856 B6 1.09058 B7 1.09048 B8 1.09268 B9 1.12764 B10 1.09337 B11 1.12764 B12 1.09268 B13 1.08856 B14 1.09058 B15 1.09048 A1 118.49083 A2 126.14824 A3 118.49083 A4 109.65132 A5 111.79227 A6 109.93055 A7 112.71077 A8 95.4164 A9 116.92588 A10 108.06845 A11 114.842 A12 109.65132 A13 111.79227 A14 109.93055 D1 -149.28112 D2 -149.28112 D3 -165.76132 D4 -45.49728 D5 75.44441 D6 -11.09275 D7 96.76918 D8 30.71888 D9 106.86022 D10 -137.33578 D11 -165.76132 D12 -45.49728 D13 75.44441 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 1.533640 3 6 0 1.262782 0.000000 2.219013 4 6 0 1.531889 -0.592658 3.499907 5 6 0 2.603819 0.046674 4.391125 6 1 0 2.869887 -0.639436 5.193260 7 1 0 3.507182 0.286581 3.829203 8 1 0 2.216264 0.961452 4.840706 9 1 0 0.622395 -0.898001 4.022909 10 1 0 1.949384 -1.555051 3.086300 11 1 0 2.097708 0.497976 1.718630 12 1 0 -0.310930 1.025952 1.883381 13 1 0 -0.729140 -0.671989 1.992693 14 1 0 -0.993664 0.252149 -0.366077 15 1 0 0.709808 0.722237 -0.404872 16 1 0 0.257644 -0.992261 -0.371723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533640 0.000000 3 C 2.553162 1.436786 0.000000 4 C 3.866171 2.562057 1.436786 0.000000 5 C 5.105295 3.866171 2.553162 1.533640 0.000000 6 H 5.967837 4.694459 3.440612 2.158673 1.088558 7 H 5.200505 4.201436 2.777080 2.187071 1.090585 8 H 5.410051 4.095474 2.950728 2.163647 1.090477 9 H 4.168642 2.718500 2.114366 1.092678 2.225767 10 H 3.967812 2.937522 1.908349 1.127641 2.167113 11 H 2.757182 2.163927 1.093373 2.163927 2.757182 12 H 2.167113 1.127641 1.908349 2.937522 3.967812 13 H 2.225767 1.092678 2.114366 2.718500 4.168642 14 H 1.088558 2.158673 3.440612 4.694459 5.967837 15 H 1.090585 2.187071 2.777080 4.201436 5.200505 16 H 1.090477 2.163647 2.950728 4.095474 5.410051 6 7 8 9 10 6 H 0.000000 7 H 1.767570 0.000000 8 H 1.764755 1.773431 0.000000 9 H 2.547116 3.124540 2.582011 0.000000 10 H 2.474865 2.523935 3.079278 1.752099 0.000000 11 H 3.736712 2.546727 3.158516 3.071645 2.471324 12 H 4.883279 4.348663 3.890584 3.024941 3.635603 13 H 4.816398 4.715724 4.410750 2.449389 3.024941 14 H 6.828482 6.152981 6.157705 4.816398 4.883279 15 H 6.152981 5.093377 5.462849 4.715724 4.348663 16 H 6.157705 5.462849 5.901068 4.410750 3.890584 11 12 13 14 15 11 H 0.000000 12 H 2.471324 0.000000 13 H 3.071645 1.752099 0.000000 14 H 3.736712 2.474865 2.547116 0.000000 15 H 2.546727 2.523935 3.124540 1.767570 0.000000 16 H 3.158516 3.079278 2.582011 1.764755 1.773431 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C2[C2(CH),X(C4H10)] Deg. of freedom 21 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688546 -2.458030 0.280780 2 6 0 0.000000 -1.281028 -0.421091 3 6 0 0.000000 0.000000 0.229540 4 6 0 -0.000000 1.281028 -0.421091 5 6 0 0.688546 2.458030 0.280780 6 1 0 0.394002 3.391431 -0.195630 7 1 0 0.422383 2.511417 1.337038 8 1 0 1.771247 2.359732 0.195717 9 1 0 0.193929 1.209243 -1.494022 10 1 0 -1.114780 1.435851 -0.351315 11 1 0 0.000000 0.000000 1.322913 12 1 0 1.114780 -1.435851 -0.351315 13 1 0 -0.193929 -1.209243 -1.494022 14 1 0 -0.394002 -3.391431 -0.195630 15 1 0 -0.422383 -2.511417 1.337038 16 1 0 -1.771247 -2.359732 0.195717 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0032836 1.9469886 1.8922995 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 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 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 **** 14 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 **** 15 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 **** 16 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 109 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted cartesian basis functions of B symmetry. There are 103 symmetry adapted basis functions of A symmetry. There are 98 symmetry adapted basis functions of B symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 176.5408319220 Hartrees. NAtoms= 16 NActive= 16 NUniq= 9 SFac= 3.16D+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= 201 RedAO= T EigKep= 2.84D-05 NBF= 103 98 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 103 98 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. 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) = -196.908038187 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0050 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.48647 -10.39865 -10.39864 -10.34330 -10.34330 Alpha occ. eigenvalues -- -1.06246 -0.97571 -0.88377 -0.82718 -0.79428 Alpha occ. eigenvalues -- -0.67628 -0.66768 -0.66723 -0.62660 -0.58759 Alpha occ. eigenvalues -- -0.57615 -0.55444 -0.55355 -0.54187 -0.54138 Alpha virt. eigenvalues -- -0.32239 -0.15585 -0.13277 -0.12768 -0.11792 Alpha virt. eigenvalues -- -0.09543 -0.09334 -0.09025 -0.07498 -0.07078 Alpha virt. eigenvalues -- -0.05319 -0.04711 -0.03893 -0.03781 -0.03551 Alpha virt. eigenvalues -- -0.02893 -0.01610 -0.00743 -0.00244 0.00340 Alpha virt. eigenvalues -- 0.00357 0.02017 0.03161 0.04031 0.04834 Alpha virt. eigenvalues -- 0.05912 0.06194 0.07746 0.08462 0.08794 Alpha virt. eigenvalues -- 0.10227 0.10783 0.11680 0.12834 0.14213 Alpha virt. eigenvalues -- 0.14658 0.22823 0.22929 0.24240 0.25132 Alpha virt. eigenvalues -- 0.27350 0.27384 0.30282 0.31584 0.32672 Alpha virt. eigenvalues -- 0.34449 0.34733 0.36920 0.37821 0.37972 Alpha virt. eigenvalues -- 0.39043 0.39434 0.43716 0.44357 0.44788 Alpha virt. eigenvalues -- 0.45496 0.47002 0.49324 0.50329 0.50404 Alpha virt. eigenvalues -- 0.50867 0.52690 0.52813 0.57298 0.57998 Alpha virt. eigenvalues -- 0.60493 0.65159 0.66419 0.69456 0.70435 Alpha virt. eigenvalues -- 0.71342 0.73621 0.75329 0.80562 0.82006 Alpha virt. eigenvalues -- 0.83833 0.87804 0.90479 0.94167 0.99735 Alpha virt. eigenvalues -- 1.00822 1.01376 1.02557 1.08932 1.10796 Alpha virt. eigenvalues -- 1.11888 1.14420 1.16690 1.16905 1.20107 Alpha virt. eigenvalues -- 1.23965 1.29621 1.29717 1.35203 1.48838 Alpha virt. eigenvalues -- 1.48980 1.54765 1.56380 1.57231 1.61854 Alpha virt. eigenvalues -- 1.64756 1.66035 1.74410 1.78930 1.80937 Alpha virt. eigenvalues -- 1.87670 1.87774 1.94179 1.96319 1.99764 Alpha virt. eigenvalues -- 2.01309 2.05512 2.06949 2.09129 2.09732 Alpha virt. eigenvalues -- 2.12011 2.13986 2.18142 2.18698 2.20764 Alpha virt. eigenvalues -- 2.21826 2.26391 2.27957 2.32208 2.32575 Alpha virt. eigenvalues -- 2.38362 2.44998 2.47347 2.48955 2.52620 Alpha virt. eigenvalues -- 2.54774 2.55288 2.57844 2.63955 2.64585 Alpha virt. eigenvalues -- 2.69012 2.73285 2.81255 2.88933 2.95545 Alpha virt. eigenvalues -- 2.98231 3.01386 3.05676 3.07694 3.09615 Alpha virt. eigenvalues -- 3.12171 3.15358 3.15949 3.18504 3.23678 Alpha virt. eigenvalues -- 3.25334 3.25340 3.25711 3.27530 3.28773 Alpha virt. eigenvalues -- 3.31613 3.32560 3.35058 3.37588 3.42122 Alpha virt. eigenvalues -- 3.43796 3.51825 3.52573 3.58366 3.58625 Alpha virt. eigenvalues -- 3.71089 3.97225 3.99742 4.06273 4.07155 Alpha virt. eigenvalues -- 4.07780 4.08305 4.20546 4.20636 4.35470 Alpha virt. eigenvalues -- 4.60531 23.56900 23.70496 23.72683 23.84830 Alpha virt. eigenvalues -- 23.87817 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.48647 -10.39865 -10.39864 -10.34330 -10.34330 1 1 C 1S -0.00002 0.00082 0.00081 0.39808 0.39807 2 2S 0.00002 0.00061 0.00062 0.32746 0.32746 3 2PX -0.00004 0.00011 0.00012 0.00022 0.00021 4 2PY 0.00015 0.00017 0.00027 0.00039 0.00040 5 2PZ 0.00005 -0.00017 -0.00004 -0.00017 -0.00017 6 3S -0.00028 0.00056 0.00049 0.01431 0.01433 7 3PX 0.00021 -0.00012 -0.00006 -0.00045 -0.00043 8 3PY -0.00092 -0.00007 -0.00053 -0.00075 -0.00084 9 3PZ -0.00026 0.00030 -0.00039 0.00034 0.00034 10 4S 0.00085 0.00336 0.00446 -0.00575 -0.00629 11 4PX 0.00144 0.00061 0.00073 -0.00087 -0.00094 12 4PY -0.00071 0.00021 0.00077 -0.00144 -0.00162 13 4PZ -0.00075 0.00025 -0.00061 0.00014 0.00054 14 5S -0.00159 -0.00424 -0.00330 -0.00968 -0.01658 15 5PX -0.00010 -0.00008 -0.00038 -0.00070 -0.00144 16 5PY -0.00031 -0.00136 -0.00074 -0.00132 -0.00245 17 5PZ 0.00074 0.00018 0.00042 0.00051 0.00158 18 6D 0 0.00001 0.00001 0.00004 0.00001 0.00002 19 6D+1 0.00009 -0.00003 -0.00001 0.00005 0.00005 20 6D-1 -0.00001 -0.00003 -0.00003 0.00006 0.00006 21 6D+2 0.00007 -0.00005 0.00002 0.00000 0.00001 22 6D-2 -0.00009 0.00003 0.00000 -0.00004 -0.00003 23 7D 0 0.00054 -0.00015 -0.00016 0.00024 0.00000 24 7D+1 -0.00084 0.00038 -0.00017 0.00025 0.00023 25 7D-1 0.00063 0.00083 0.00064 0.00057 0.00076 26 7D+2 -0.00060 0.00040 0.00006 0.00048 0.00053 27 7D-2 -0.00009 -0.00028 -0.00063 -0.00078 -0.00081 28 2 C 1S 0.00132 0.39806 0.39805 -0.00082 -0.00081 29 2S 0.00112 0.32744 0.32751 -0.00075 -0.00072 30 2PX 0.00002 -0.00002 0.00002 -0.00015 -0.00021 31 2PY 0.00060 0.00003 0.00021 -0.00027 -0.00021 32 2PZ 0.00032 0.00020 0.00019 0.00015 0.00010 33 3S 0.00083 0.01516 0.01460 0.00060 0.00059 34 3PX -0.00009 0.00095 0.00078 0.00025 0.00044 35 3PY -0.00149 0.00157 0.00041 0.00029 0.00011 36 3PZ -0.00093 -0.00027 -0.00051 -0.00029 0.00003 37 4S 0.00019 -0.00910 -0.00833 0.00256 0.00400 38 4PX -0.00087 0.00044 0.00098 0.00053 0.00083 39 4PY 0.00001 -0.00062 0.00020 0.00019 0.00044 40 4PZ -0.00115 -0.00359 -0.00158 0.00033 0.00088 41 5S -0.01893 -0.00547 -0.00074 0.01046 0.02181 42 5PX -0.00046 -0.00094 -0.00098 -0.00060 -0.00250 43 5PY -0.00531 -0.00168 -0.00162 -0.00084 -0.00201 44 5PZ -0.00172 -0.00010 0.00108 0.00181 0.00314 45 6D 0 0.00007 0.00014 0.00005 -0.00004 -0.00000 46 6D+1 0.00006 0.00004 0.00005 -0.00006 -0.00006 47 6D-1 0.00001 0.00011 0.00006 -0.00009 -0.00012 48 6D+2 0.00001 -0.00021 -0.00003 -0.00006 -0.00004 49 6D-2 0.00004 0.00004 0.00005 0.00007 0.00005 50 7D 0 0.00104 -0.00098 0.00209 0.00043 0.00037 51 7D+1 -0.00033 0.00047 0.00076 0.00062 0.00078 52 7D-1 -0.00180 0.00008 0.00081 0.00098 0.00138 53 7D+2 0.00197 0.00096 0.00137 0.00071 0.00078 54 7D-2 -0.00040 -0.00030 -0.00039 -0.00099 -0.00029 55 3 C 1S 0.56292 0.00000 -0.00195 0.00000 0.00003 56 2S 0.46340 0.00000 -0.00156 0.00000 0.00008 57 2PX 0.00000 0.00004 0.00000 0.00001 0.00000 58 2PY 0.00000 -0.00085 0.00000 -0.00016 0.00000 59 2PZ 0.00005 0.00000 -0.00049 0.00000 -0.00004 60 3S 0.01997 0.00000 0.00117 0.00000 -0.00056 61 3PX 0.00000 -0.00018 0.00000 0.00003 0.00000 62 3PY 0.00000 0.00233 0.00000 0.00106 0.00000 63 3PZ 0.00022 0.00000 0.00149 0.00000 0.00038 64 4S -0.00690 0.00000 0.00201 0.00000 -0.00233 65 4PX 0.00000 -0.00023 0.00000 0.00016 0.00000 66 4PY 0.00000 -0.00261 0.00000 -0.00051 0.00000 67 4PZ 0.00297 0.00000 -0.00152 0.00000 0.00050 68 5S 0.03955 0.00000 0.00472 0.00000 -0.01376 69 5PX 0.00000 -0.00065 0.00000 -0.00084 0.00000 70 5PY 0.00000 -0.00583 0.00000 0.00164 0.00000 71 5PZ -0.00789 0.00000 -0.00193 0.00000 0.00156 72 6D 0 0.00031 0.00000 -0.00004 0.00000 -0.00001 73 6D+1 0.00000 0.00002 0.00000 0.00014 0.00000 74 6D-1 0.00000 0.00002 0.00000 -0.00003 0.00000 75 6D+2 -0.00084 0.00000 -0.00000 0.00000 0.00010 76 6D-2 -0.00001 0.00000 0.00005 0.00000 -0.00013 77 7D 0 0.00191 0.00000 0.00298 0.00000 0.00160 78 7D+1 0.00000 -0.00004 0.00000 -0.00091 0.00000 79 7D-1 0.00000 -0.00406 0.00000 0.00020 0.00000 80 7D+2 0.00043 0.00000 0.00290 0.00000 0.00027 81 7D-2 -0.00047 0.00000 0.00019 0.00000 0.00090 82 4 C 1S 0.00132 -0.39806 0.39805 0.00082 -0.00081 83 2S 0.00112 -0.32744 0.32751 0.00075 -0.00072 84 2PX -0.00002 -0.00002 -0.00002 -0.00015 0.00021 85 2PY -0.00060 0.00003 -0.00021 -0.00027 0.00021 86 2PZ 0.00032 -0.00020 0.00019 -0.00015 0.00010 87 3S 0.00083 -0.01516 0.01460 -0.00060 0.00059 88 3PX 0.00009 0.00095 -0.00078 0.00025 -0.00044 89 3PY 0.00149 0.00157 -0.00041 0.00029 -0.00011 90 3PZ -0.00093 0.00027 -0.00051 0.00029 0.00003 91 4S 0.00019 0.00910 -0.00833 -0.00256 0.00400 92 4PX 0.00087 0.00044 -0.00098 0.00053 -0.00083 93 4PY -0.00001 -0.00062 -0.00020 0.00019 -0.00044 94 4PZ -0.00115 0.00359 -0.00158 -0.00033 0.00088 95 5S -0.01893 0.00547 -0.00074 -0.01046 0.02181 96 5PX 0.00046 -0.00094 0.00098 -0.00060 0.00250 97 5PY 0.00531 -0.00168 0.00162 -0.00084 0.00201 98 5PZ -0.00172 0.00010 0.00108 -0.00181 0.00314 99 6D 0 0.00007 -0.00014 0.00005 0.00004 -0.00000 100 6D+1 -0.00006 0.00004 -0.00005 -0.00006 0.00006 101 6D-1 -0.00001 0.00011 -0.00006 -0.00009 0.00012 102 6D+2 0.00001 0.00021 -0.00003 0.00006 -0.00004 103 6D-2 0.00004 -0.00004 0.00005 -0.00007 0.00005 104 7D 0 0.00104 0.00098 0.00209 -0.00043 0.00037 105 7D+1 0.00033 0.00047 -0.00076 0.00062 -0.00078 106 7D-1 0.00180 0.00008 -0.00081 0.00098 -0.00138 107 7D+2 0.00197 -0.00096 0.00137 -0.00071 0.00078 108 7D-2 -0.00040 0.00030 -0.00039 0.00099 -0.00029 109 5 C 1S -0.00002 -0.00082 0.00081 -0.39808 0.39807 110 2S 0.00002 -0.00061 0.00062 -0.32746 0.32746 111 2PX 0.00004 0.00011 -0.00012 0.00022 -0.00021 112 2PY -0.00015 0.00017 -0.00027 0.00039 -0.00040 113 2PZ 0.00005 0.00017 -0.00004 0.00017 -0.00017 114 3S -0.00028 -0.00056 0.00049 -0.01431 0.01433 115 3PX -0.00021 -0.00012 0.00006 -0.00045 0.00043 116 3PY 0.00092 -0.00007 0.00053 -0.00075 0.00084 117 3PZ -0.00026 -0.00030 -0.00039 -0.00034 0.00034 118 4S 0.00085 -0.00336 0.00446 0.00575 -0.00629 119 4PX -0.00144 0.00061 -0.00073 -0.00087 0.00094 120 4PY 0.00071 0.00021 -0.00077 -0.00144 0.00162 121 4PZ -0.00075 -0.00025 -0.00061 -0.00014 0.00054 122 5S -0.00159 0.00424 -0.00330 0.00968 -0.01658 123 5PX 0.00010 -0.00008 0.00038 -0.00070 0.00144 124 5PY 0.00031 -0.00136 0.00074 -0.00132 0.00245 125 5PZ 0.00074 -0.00018 0.00042 -0.00051 0.00158 126 6D 0 0.00001 -0.00001 0.00004 -0.00001 0.00002 127 6D+1 -0.00009 -0.00003 0.00001 0.00005 -0.00005 128 6D-1 0.00001 -0.00003 0.00003 0.00006 -0.00006 129 6D+2 0.00007 0.00005 0.00002 -0.00000 0.00001 130 6D-2 -0.00009 -0.00003 0.00000 0.00004 -0.00003 131 7D 0 0.00054 0.00015 -0.00016 -0.00024 0.00000 132 7D+1 0.00084 0.00038 0.00017 0.00025 -0.00023 133 7D-1 -0.00063 0.00083 -0.00064 0.00057 -0.00076 134 7D+2 -0.00060 -0.00040 0.00006 -0.00048 0.00053 135 7D-2 -0.00009 0.00028 -0.00063 0.00078 -0.00081 136 6 H 1S -0.00008 0.00001 -0.00008 -0.00015 0.00013 137 2S -0.00169 0.00078 -0.00146 0.00281 -0.00291 138 3S -0.00003 0.00006 0.00008 -0.00242 0.00279 139 4PX -0.00008 0.00005 -0.00003 0.00043 -0.00043 140 4PY 0.00039 -0.00011 0.00030 -0.00130 0.00129 141 4PZ -0.00002 0.00007 -0.00017 0.00070 -0.00075 142 7 H 1S 0.00007 0.00007 0.00008 -0.00014 0.00015 143 2S -0.00027 0.00042 -0.00040 0.00245 -0.00229 144 3S 0.00048 0.00025 0.00008 -0.00285 0.00233 145 4PX -0.00019 0.00000 -0.00003 0.00042 -0.00039 146 4PY 0.00011 -0.00004 0.00002 0.00004 0.00002 147 4PZ -0.00002 -0.00011 0.00002 -0.00143 0.00141 148 8 H 1S 0.00010 0.00003 -0.00003 -0.00013 0.00012 149 2S 0.00094 0.00078 -0.00065 0.00276 -0.00281 150 3S 0.00043 -0.00080 0.00021 -0.00248 0.00258 151 4PX -0.00015 -0.00013 0.00012 -0.00151 0.00151 152 4PY 0.00003 0.00013 -0.00001 0.00022 -0.00023 153 4PZ -0.00010 0.00003 -0.00011 0.00016 -0.00021 154 9 H 1S -0.00010 -0.00018 0.00009 0.00006 -0.00001 155 2S -0.00167 0.00174 -0.00426 0.00080 -0.00070 156 3S 0.00034 -0.00095 0.00271 0.00009 -0.00024 157 4PX 0.00013 -0.00016 0.00042 0.00003 -0.00007 158 4PY 0.00009 0.00011 -0.00030 0.00017 -0.00027 159 4PZ -0.00039 0.00126 -0.00176 0.00022 -0.00016 160 10 H 1S -0.00015 0.00013 0.00009 -0.00002 -0.00012 161 2S -0.00012 0.00197 -0.00184 0.00143 -0.00099 162 3S 0.00070 -0.00238 0.00168 0.00016 -0.00107 163 4PX -0.00007 0.00139 -0.00134 0.00028 -0.00021 164 4PY -0.00048 -0.00012 0.00023 -0.00009 0.00009 165 4PZ 0.00032 -0.00034 0.00018 0.00006 -0.00004 166 11 H 1S 0.00017 0.00000 -0.00039 0.00000 -0.00005 167 2S -0.00522 0.00000 -0.00240 0.00000 -0.00173 168 3S 0.00233 0.00000 0.00201 0.00000 0.00041 169 4PX 0.00000 0.00004 0.00000 0.00027 0.00000 170 4PY 0.00000 0.00085 0.00000 0.00002 0.00000 171 4PZ 0.00225 0.00000 0.00071 0.00000 0.00037 172 12 H 1S -0.00015 -0.00013 0.00009 0.00002 -0.00012 173 2S -0.00012 -0.00197 -0.00184 -0.00143 -0.00099 174 3S 0.00070 0.00238 0.00168 -0.00016 -0.00107 175 4PX 0.00007 0.00139 0.00134 0.00028 0.00021 176 4PY 0.00048 -0.00012 -0.00023 -0.00009 -0.00009 177 4PZ 0.00032 0.00034 0.00018 -0.00006 -0.00004 178 13 H 1S -0.00010 0.00018 0.00009 -0.00006 -0.00001 179 2S -0.00167 -0.00174 -0.00426 -0.00080 -0.00070 180 3S 0.00034 0.00095 0.00271 -0.00009 -0.00024 181 4PX -0.00013 -0.00016 -0.00042 0.00003 0.00007 182 4PY -0.00009 0.00011 0.00030 0.00017 0.00027 183 4PZ -0.00039 -0.00126 -0.00176 -0.00022 -0.00016 184 14 H 1S -0.00008 -0.00001 -0.00008 0.00015 0.00013 185 2S -0.00169 -0.00078 -0.00146 -0.00281 -0.00291 186 3S -0.00003 -0.00006 0.00008 0.00242 0.00279 187 4PX 0.00008 0.00005 0.00003 0.00043 0.00043 188 4PY -0.00039 -0.00011 -0.00030 -0.00130 -0.00129 189 4PZ -0.00002 -0.00007 -0.00017 -0.00070 -0.00075 190 15 H 1S 0.00007 -0.00007 0.00008 0.00014 0.00015 191 2S -0.00027 -0.00042 -0.00040 -0.00245 -0.00229 192 3S 0.00048 -0.00025 0.00008 0.00285 0.00233 193 4PX 0.00019 0.00000 0.00003 0.00042 0.00039 194 4PY -0.00011 -0.00004 -0.00002 0.00004 -0.00002 195 4PZ -0.00002 0.00011 0.00002 0.00143 0.00141 196 16 H 1S 0.00010 -0.00003 -0.00003 0.00013 0.00012 197 2S 0.00094 -0.00078 -0.00065 -0.00276 -0.00281 198 3S 0.00043 0.00080 0.00021 0.00248 0.00258 199 4PX 0.00015 -0.00013 -0.00012 -0.00151 -0.00151 200 4PY -0.00003 0.00013 0.00001 0.00022 0.00023 201 4PZ -0.00010 -0.00003 -0.00011 -0.00016 -0.00021 6 7 8 9 10 O O O O O Eigenvalues -- -1.06246 -0.97571 -0.88377 -0.82718 -0.79428 1 1 C 1S -0.02094 -0.04652 -0.06976 -0.06119 -0.02023 2 2S -0.03218 -0.07180 -0.10819 -0.09512 -0.03147 3 2PX 0.00672 0.01090 0.00256 -0.01403 -0.00931 4 2PY 0.01354 0.01831 -0.00003 -0.01922 -0.00564 5 2PZ -0.00507 -0.00929 -0.00544 0.00908 0.02295 6 3S 0.08152 0.18518 0.28398 0.25144 0.08410 7 3PX 0.01150 0.01958 0.00654 -0.01930 -0.01263 8 3PY 0.02263 0.03155 0.00592 -0.02448 -0.00814 9 3PZ -0.00784 -0.01612 -0.01107 0.01069 0.03092 10 4S 0.03855 0.09816 0.16682 0.15782 0.05431 11 4PX 0.00285 0.00753 0.00082 -0.01233 -0.00702 12 4PY 0.00884 0.01139 -0.00069 -0.01144 -0.00342 13 4PZ -0.00129 -0.00419 -0.00259 0.00974 0.01662 14 5S 0.02112 0.05584 0.10653 0.07927 0.04027 15 5PX -0.00128 0.00398 0.01175 0.00910 0.00341 16 5PY 0.00304 0.01089 0.01790 0.01236 0.00894 17 5PZ -0.00443 -0.00080 -0.00901 -0.01065 -0.00553 18 6D 0 -0.00076 -0.00077 0.00018 0.00073 0.00005 19 6D+1 -0.00075 -0.00122 -0.00066 0.00086 0.00170 20 6D-1 -0.00134 -0.00211 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0.237877 4.919837 0.237877 -0.017308 0.010445 4 C -0.020939 -0.051431 0.237877 5.219953 0.214496 -0.024792 5 C 0.008649 -0.020939 -0.017308 0.214496 5.078401 0.396874 6 H 0.000147 0.000788 0.010445 -0.024792 0.396874 0.493967 7 H -0.000001 0.014861 -0.011841 -0.048656 0.413834 -0.020182 8 H -0.000714 -0.016029 -0.006290 -0.021388 0.417244 -0.019786 9 H 0.003716 0.016329 -0.064630 0.401465 -0.012706 -0.002254 10 H -0.007915 -0.029656 0.019971 0.382522 -0.043087 -0.005832 11 H 0.002360 -0.022005 0.366467 -0.022005 0.002360 -0.000141 12 H -0.043087 0.382522 0.019971 -0.029656 -0.007915 0.000002 13 H -0.012706 0.401465 -0.064630 0.016329 0.003716 -0.000016 14 H 0.396874 -0.024792 0.010445 0.000788 0.000147 -0.000000 15 H 0.413834 -0.048656 -0.011841 0.014861 -0.000001 0.000000 16 H 0.417244 -0.021388 -0.006290 -0.016029 -0.000714 -0.000000 7 8 9 10 11 12 1 C -0.000001 -0.000714 0.003716 -0.007915 0.002360 -0.043087 2 C 0.014861 -0.016029 0.016329 -0.029656 -0.022005 0.382522 3 C -0.011841 -0.006290 -0.064630 0.019971 0.366467 0.019971 4 C -0.048656 -0.021388 0.401465 0.382522 -0.022005 -0.029656 5 C 0.413834 0.417244 -0.012706 -0.043087 0.002360 -0.007915 6 H -0.020182 -0.019786 -0.002254 -0.005832 -0.000141 0.000002 7 H 0.520037 -0.025223 0.004925 -0.003899 0.004705 -0.000038 8 H -0.025223 0.501946 -0.004338 0.004830 -0.000074 0.000508 9 H 0.004925 -0.004338 0.492037 -0.021422 0.005103 -0.001164 10 H -0.003899 0.004830 -0.021422 0.470459 -0.001844 0.001532 11 H 0.004705 -0.000074 0.005103 -0.001844 0.469112 -0.001844 12 H -0.000038 0.000508 -0.001164 0.001532 -0.001844 0.470459 13 H 0.000027 -0.000017 0.005823 -0.001164 0.005103 -0.021422 14 H 0.000000 -0.000000 -0.000016 0.000002 -0.000141 -0.005832 15 H 0.000002 -0.000002 0.000027 -0.000038 0.004705 -0.003899 16 H -0.000002 0.000004 -0.000017 0.000508 -0.000074 0.004830 13 14 15 16 1 C -0.012706 0.396874 0.413834 0.417244 2 C 0.401465 -0.024792 -0.048656 -0.021388 3 C -0.064630 0.010445 -0.011841 -0.006290 4 C 0.016329 0.000788 0.014861 -0.016029 5 C 0.003716 0.000147 -0.000001 -0.000714 6 H -0.000016 -0.000000 0.000000 -0.000000 7 H 0.000027 0.000000 0.000002 -0.000002 8 H -0.000017 -0.000000 -0.000002 0.000004 9 H 0.005823 -0.000016 0.000027 -0.000017 10 H -0.001164 0.000002 -0.000038 0.000508 11 H 0.005103 -0.000141 0.004705 -0.000074 12 H -0.021422 -0.005832 -0.003899 0.004830 13 H 0.492037 -0.002254 0.004925 -0.004338 14 H -0.002254 0.493967 -0.020182 -0.019786 15 H 0.004925 -0.020182 0.520037 -0.025223 16 H -0.004338 -0.019786 -0.025223 0.501946 Mulliken charges: 1 1 C -0.433050 2 C -0.253395 3 C 0.377250 4 C -0.253395 5 C -0.433050 6 H 0.170780 7 H 0.151450 8 H 0.169330 9 H 0.177123 10 H 0.235034 11 H 0.188208 12 H 0.235034 13 H 0.177123 14 H 0.170780 15 H 0.151450 16 H 0.169330 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058510 2 C 0.158761 3 C 0.565457 4 C 0.158761 5 C 0.058510 Electronic spatial extent (au): = 678.5041 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.1131 Tot= 0.1131 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4311 YY= -16.7145 ZZ= -28.0129 XY= 1.0771 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0449 YY= 7.6716 ZZ= -3.6267 XY= 1.0771 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -0.2096 XYY= -0.0000 XXY= -0.0000 XXZ= -0.4807 XZZ= 0.0000 YZZ= -0.0000 YYZ= -1.3056 XYZ= 1.0934 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.8383 YYYY= -596.9929 ZZZZ= -77.3500 XXXY= -69.1385 XXXZ= -0.0000 YYYX= -57.8454 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -123.8671 XXZZ= -33.4354 YYZZ= -126.2546 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -24.1181 N-N= 1.765408319220D+02 E-N=-7.997711249365D+02 KE= 1.959190368172D+02 Symmetry A KE= 1.151139210991D+02 Symmetry B KE= 8.080511571816D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.486470 15.958192 2 O -10.398654 15.953749 3 O -10.398639 15.954840 4 O -10.343297 15.955235 5 O -10.343297 15.955248 6 O -1.062461 1.447618 7 O -0.975712 1.403511 8 O -0.883769 1.425669 9 O -0.827180 1.393749 10 O -0.794285 1.170327 11 O -0.676284 1.108026 12 O -0.667681 1.010887 13 O -0.667229 1.142862 14 O -0.626600 1.108000 15 O -0.587595 1.168566 16 O -0.576153 1.234442 17 O -0.554435 1.110578 18 O -0.553546 1.105106 19 O -0.541873 1.237853 20 O -0.541384 1.115060 21 V -0.322386 1.343947 22 V -0.155851 0.493611 23 V -0.132774 0.470563 24 V -0.127679 0.457554 25 V -0.117920 0.404488 26 V -0.095434 0.471357 27 V -0.093341 0.587670 28 V -0.090251 0.325902 29 V -0.074983 0.361813 30 V -0.070779 0.322767 31 V -0.053194 0.396428 32 V -0.047111 0.429990 33 V -0.038932 0.361943 34 V -0.037811 0.545083 35 V -0.035513 0.364026 36 V -0.028930 0.678932 37 V -0.016104 0.571213 38 V -0.007426 0.445560 39 V -0.002438 0.518129 40 V 0.003400 0.769461 41 V 0.003573 0.774150 42 V 0.020167 0.666247 43 V 0.031613 0.494531 44 V 0.040306 1.177499 45 V 0.048344 0.660776 46 V 0.059118 0.695522 47 V 0.061940 0.909152 48 V 0.077456 0.593547 49 V 0.084617 0.779769 50 V 0.087938 0.917528 51 V 0.102271 0.739209 52 V 0.107831 0.856581 53 V 0.116798 0.720387 54 V 0.128345 0.853705 55 V 0.142133 1.172526 56 V 0.146577 1.194011 57 V 0.228227 0.884989 58 V 0.229286 0.850683 59 V 0.242401 0.947188 60 V 0.251324 0.989629 61 V 0.273499 0.964450 62 V 0.273842 0.958747 63 V 0.302816 1.067801 64 V 0.315844 1.122549 65 V 0.326719 1.020186 66 V 0.344488 1.679541 67 V 0.347329 1.523446 68 V 0.369198 1.398770 69 V 0.378207 1.469529 70 V 0.379724 1.300063 71 V 0.390431 1.351887 72 V 0.394336 1.375502 73 V 0.437161 1.453027 74 V 0.443572 1.786795 75 V 0.447882 1.800341 76 V 0.454963 1.555641 77 V 0.470017 1.765279 78 V 0.493240 1.822858 79 V 0.503286 1.602237 80 V 0.504043 1.730407 81 V 0.508671 1.702780 82 V 0.526900 1.758788 83 V 0.528125 1.723307 84 V 0.572982 1.808517 85 V 0.579978 2.027686 86 V 0.604934 1.716066 87 V 0.651592 1.669584 88 V 0.664187 1.524804 89 V 0.694563 1.640996 90 V 0.704345 1.646549 91 V 0.713421 1.458012 92 V 0.736209 1.517567 93 V 0.753291 1.623908 94 V 0.805624 1.694494 95 V 0.820061 1.752343 96 V 0.838334 1.864968 97 V 0.878036 1.793801 98 V 0.904788 1.822214 99 V 0.941674 1.708486 100 V 0.997347 1.834046 101 V 1.008222 1.929911 102 V 1.013756 1.936161 103 V 1.025571 2.037848 104 V 1.089322 2.287948 105 V 1.107962 2.188613 106 V 1.118880 2.213832 107 V 1.144198 2.359201 108 V 1.166903 2.157465 109 V 1.169046 2.494315 110 V 1.201073 2.538020 111 V 1.239645 2.490139 112 V 1.296209 2.113624 113 V 1.297170 2.116182 114 V 1.352028 2.487385 115 V 1.488375 2.402888 116 V 1.489802 2.384874 117 V 1.547649 2.402236 118 V 1.563803 2.451991 119 V 1.572306 2.445306 120 V 1.618537 2.529963 121 V 1.647558 2.654498 122 V 1.660347 2.624162 123 V 1.744098 2.698335 124 V 1.789297 2.714920 125 V 1.809375 2.714033 126 V 1.876702 3.465792 127 V 1.877744 3.157129 128 V 1.941791 3.623154 129 V 1.963189 3.704390 130 V 1.997636 3.765037 131 V 2.013085 3.496835 132 V 2.055123 3.760602 133 V 2.069493 4.052706 134 V 2.091287 4.050196 135 V 2.097316 4.006811 136 V 2.120112 3.280400 137 V 2.139855 3.659341 138 V 2.181416 4.162400 139 V 2.186985 4.145626 140 V 2.207643 3.526964 141 V 2.218264 3.265665 142 V 2.263911 3.258020 143 V 2.279572 3.308586 144 V 2.322076 3.763563 145 V 2.325755 3.605209 146 V 2.383616 4.058665 147 V 2.449983 4.267298 148 V 2.473475 4.115882 149 V 2.489554 3.953880 150 V 2.526197 4.105934 151 V 2.547736 4.145229 152 V 2.552878 4.482338 153 V 2.578439 4.452363 154 V 2.639548 4.945997 155 V 2.645848 4.746903 156 V 2.690122 4.598803 157 V 2.732854 5.672807 158 V 2.812546 6.079005 159 V 2.889326 5.415542 160 V 2.955451 5.652495 161 V 2.982309 5.462621 162 V 3.013864 6.128012 163 V 3.056759 5.967742 164 V 3.076938 5.739402 165 V 3.096153 5.787520 166 V 3.121708 5.917229 167 V 3.153582 5.261070 168 V 3.159495 5.278161 169 V 3.185044 5.763575 170 V 3.236777 5.460974 171 V 3.253338 5.266690 172 V 3.253397 6.020112 173 V 3.257109 5.482104 174 V 3.275304 5.085929 175 V 3.287733 5.523160 176 V 3.316132 5.606709 177 V 3.325605 5.479102 178 V 3.350579 5.928089 179 V 3.375882 5.767135 180 V 3.421223 5.521582 181 V 3.437957 5.906952 182 V 3.518246 5.854832 183 V 3.525729 6.056410 184 V 3.583655 5.642920 185 V 3.586251 5.740732 186 V 3.710886 5.773077 187 V 3.972249 6.153908 188 V 3.997423 6.250476 189 V 4.062733 6.282165 190 V 4.071546 6.320352 191 V 4.077801 6.333163 192 V 4.083049 6.386129 193 V 4.205460 6.837929 194 V 4.206357 6.927701 195 V 4.354698 7.280133 196 V 4.605311 7.755886 197 V 23.569004 60.331764 198 V 23.704960 60.297298 199 V 23.726832 60.317922 200 V 23.848302 60.404717 201 V 23.878167 60.428225 Total kinetic energy from orbitals= 1.959190368172D+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: C5H11(+1) 3-pentyl carbocation C2 Storage needed: 122188 in NPA, 162490 in NBO (********** available) GSVD: LWork= 15767 too small for GESVD, short by 32520 words or 32520 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99934 -10.20379 2 C 1 S Val( 2S) 1.09719 -0.43284 3 C 1 S Ryd( 4S) 0.00074 0.65225 4 C 1 S Ryd( 3S) 0.00020 0.58067 5 C 1 S Ryd( 5S) 0.00000 23.04943 6 C 1 px Val( 2p) 1.17956 -0.26945 7 C 1 px Ryd( 4p) 0.00105 0.40013 8 C 1 px Ryd( 3p) 0.00015 0.09962 9 C 1 px Ryd( 5p) 0.00004 2.99780 10 C 1 py Val( 2p) 1.09914 -0.26770 11 C 1 py Ryd( 4p) 0.00256 0.41720 12 C 1 py Ryd( 3p) 0.00040 0.10825 13 C 1 py Ryd( 5p) 0.00005 3.01004 14 C 1 pz Val( 2p) 1.18340 -0.26775 15 C 1 pz Ryd( 4p) 0.00171 0.41421 16 C 1 pz Ryd( 3p) 0.00015 0.10292 17 C 1 pz Ryd( 5p) 0.00005 3.04404 18 C 1 dxy Ryd( 3d) 0.00079 1.49549 19 C 1 dxy Ryd( 4d) 0.00008 2.77442 20 C 1 dxz Ryd( 3d) 0.00077 1.41975 21 C 1 dxz Ryd( 4d) 0.00004 2.65899 22 C 1 dyz Ryd( 3d) 0.00104 1.53366 23 C 1 dyz Ryd( 4d) 0.00008 2.80300 24 C 1 dx2y2 Ryd( 3d) 0.00128 1.58422 25 C 1 dx2y2 Ryd( 4d) 0.00003 2.91617 26 C 1 dz2 Ryd( 3d) 0.00127 1.58239 27 C 1 dz2 Ryd( 4d) 0.00007 2.88845 28 C 2 S Cor( 1S) 1.99917 -10.25522 29 C 2 S Val( 2S) 1.04766 -0.46808 30 C 2 S Ryd( 3S) 0.00270 0.69525 31 C 2 S Ryd( 4S) 0.00032 0.71969 32 C 2 S Ryd( 5S) 0.00000 22.75111 33 C 2 px Val( 2p) 1.14235 -0.33497 34 C 2 px Ryd( 3p) 0.00055 0.36498 35 C 2 px Ryd( 4p) 0.00025 0.40143 36 C 2 px Ryd( 5p) 0.00005 2.67807 37 C 2 py Val( 2p) 1.07938 -0.31641 38 C 2 py Ryd( 3p) 0.00369 0.46983 39 C 2 py Ryd( 4p) 0.00053 0.53478 40 C 2 py Ryd( 5p) 0.00012 2.74587 41 C 2 pz Val( 2p) 1.20973 -0.32086 42 C 2 pz Ryd( 4p) 0.00438 0.50289 43 C 2 pz Ryd( 3p) 0.00033 0.42324 44 C 2 pz Ryd( 5p) 0.00011 2.82518 45 C 2 dxy Ryd( 3d) 0.00029 1.32337 46 C 2 dxy Ryd( 4d) 0.00009 2.84804 47 C 2 dxz Ryd( 3d) 0.00058 1.25943 48 C 2 dxz Ryd( 4d) 0.00010 2.79530 49 C 2 dyz Ryd( 3d) 0.00148 1.52141 50 C 2 dyz Ryd( 4d) 0.00017 3.03851 51 C 2 dx2y2 Ryd( 3d) 0.00207 1.53331 52 C 2 dx2y2 Ryd( 4d) 0.00024 3.15963 53 C 2 dz2 Ryd( 3d) 0.00134 1.48583 54 C 2 dz2 Ryd( 4d) 0.00032 3.12428 55 C 3 S Cor( 1S) 1.99919 -10.34251 56 C 3 S Val( 2S) 1.02926 -0.48977 57 C 3 S Ryd( 3S) 0.00121 0.53747 58 C 3 S Ryd( 4S) 0.00071 1.06880 59 C 3 S Ryd( 5S) 0.00001 22.02010 60 C 3 px Val( 2p) 0.43472 -0.35959 61 C 3 px Ryd( 3p) 0.00055 0.31389 62 C 3 px Ryd( 4p) 0.00029 0.42876 63 C 3 px Ryd( 5p) 0.00001 2.38483 64 C 3 py Val( 2p) 1.01246 -0.28632 65 C 3 py Ryd( 3p) 0.00231 0.46032 66 C 3 py Ryd( 4p) 0.00063 0.58971 67 C 3 py Ryd( 5p) 0.00011 3.04537 68 C 3 pz Val( 2p) 1.15092 -0.29874 69 C 3 pz Ryd( 4p) 0.00320 0.58615 70 C 3 pz Ryd( 3p) 0.00049 0.32724 71 C 3 pz Ryd( 5p) 0.00005 3.02281 72 C 3 dxy Ryd( 3d) 0.00066 1.39220 73 C 3 dxy Ryd( 4d) 0.00003 2.80248 74 C 3 dxz Ryd( 3d) 0.00015 1.21637 75 C 3 dxz Ryd( 4d) 0.00001 2.54618 76 C 3 dyz Ryd( 3d) 0.00124 1.64135 77 C 3 dyz Ryd( 4d) 0.00017 3.01728 78 C 3 dx2y2 Ryd( 3d) 0.00126 1.67472 79 C 3 dx2y2 Ryd( 4d) 0.00021 3.00917 80 C 3 dz2 Ryd( 3d) 0.00127 1.58038 81 C 3 dz2 Ryd( 4d) 0.00052 3.04372 82 C 4 S Cor( 1S) 1.99917 -10.25522 83 C 4 S Val( 2S) 1.04766 -0.46808 84 C 4 S Ryd( 3S) 0.00270 0.69525 85 C 4 S Ryd( 4S) 0.00032 0.71969 86 C 4 S Ryd( 5S) 0.00000 22.75111 87 C 4 px Val( 2p) 1.14235 -0.33497 88 C 4 px Ryd( 3p) 0.00055 0.36498 89 C 4 px Ryd( 4p) 0.00025 0.40143 90 C 4 px Ryd( 5p) 0.00005 2.67807 91 C 4 py Val( 2p) 1.07938 -0.31641 92 C 4 py Ryd( 3p) 0.00369 0.46983 93 C 4 py Ryd( 4p) 0.00053 0.53478 94 C 4 py Ryd( 5p) 0.00012 2.74587 95 C 4 pz Val( 2p) 1.20973 -0.32086 96 C 4 pz Ryd( 4p) 0.00438 0.50289 97 C 4 pz Ryd( 3p) 0.00033 0.42324 98 C 4 pz Ryd( 5p) 0.00011 2.82518 99 C 4 dxy Ryd( 3d) 0.00029 1.32337 100 C 4 dxy Ryd( 4d) 0.00009 2.84804 101 C 4 dxz Ryd( 3d) 0.00058 1.25943 102 C 4 dxz Ryd( 4d) 0.00010 2.79530 103 C 4 dyz Ryd( 3d) 0.00148 1.52141 104 C 4 dyz Ryd( 4d) 0.00017 3.03851 105 C 4 dx2y2 Ryd( 3d) 0.00207 1.53331 106 C 4 dx2y2 Ryd( 4d) 0.00024 3.15963 107 C 4 dz2 Ryd( 3d) 0.00134 1.48583 108 C 4 dz2 Ryd( 4d) 0.00032 3.12428 109 C 5 S Cor( 1S) 1.99934 -10.20379 110 C 5 S Val( 2S) 1.09719 -0.43284 111 C 5 S Ryd( 4S) 0.00074 0.65225 112 C 5 S Ryd( 3S) 0.00020 0.58067 113 C 5 S Ryd( 5S) 0.00000 23.04943 114 C 5 px Val( 2p) 1.17956 -0.26945 115 C 5 px Ryd( 4p) 0.00105 0.40013 116 C 5 px Ryd( 3p) 0.00015 0.09962 117 C 5 px Ryd( 5p) 0.00004 2.99780 118 C 5 py Val( 2p) 1.09914 -0.26770 119 C 5 py Ryd( 4p) 0.00256 0.41720 120 C 5 py Ryd( 3p) 0.00040 0.10825 121 C 5 py Ryd( 5p) 0.00005 3.01004 122 C 5 pz Val( 2p) 1.18340 -0.26775 123 C 5 pz Ryd( 4p) 0.00171 0.41421 124 C 5 pz Ryd( 3p) 0.00015 0.10292 125 C 5 pz Ryd( 5p) 0.00005 3.04404 126 C 5 dxy Ryd( 3d) 0.00079 1.49549 127 C 5 dxy Ryd( 4d) 0.00008 2.77442 128 C 5 dxz Ryd( 3d) 0.00077 1.41975 129 C 5 dxz Ryd( 4d) 0.00004 2.65899 130 C 5 dyz Ryd( 3d) 0.00104 1.53366 131 C 5 dyz Ryd( 4d) 0.00008 2.80300 132 C 5 dx2y2 Ryd( 3d) 0.00128 1.58422 133 C 5 dx2y2 Ryd( 4d) 0.00003 2.91617 134 C 5 dz2 Ryd( 3d) 0.00127 1.58239 135 C 5 dz2 Ryd( 4d) 0.00007 2.88845 136 H 6 S Val( 1S) 0.75850 -0.11298 137 H 6 S Ryd( 2S) 0.00024 0.78508 138 H 6 S Ryd( 3S) 0.00008 1.68115 139 H 6 px Ryd( 2p) 0.00011 1.88521 140 H 6 py Ryd( 2p) 0.00023 2.49240 141 H 6 pz Ryd( 2p) 0.00012 1.97683 142 H 7 S Val( 1S) 0.77755 -0.12828 143 H 7 S Ryd( 2S) 0.00049 0.62096 144 H 7 S Ryd( 3S) 0.00009 1.85392 145 H 7 px Ryd( 2p) 0.00011 1.86486 146 H 7 py Ryd( 2p) 0.00013 1.86263 147 H 7 pz Ryd( 2p) 0.00027 2.59371 148 H 8 S Val( 1S) 0.76882 -0.12271 149 H 8 S Ryd( 2S) 0.00041 0.68536 150 H 8 S Ryd( 3S) 0.00009 1.79753 151 H 8 px Ryd( 2p) 0.00026 2.64130 152 H 8 py Ryd( 2p) 0.00012 1.87232 153 H 8 pz Ryd( 2p) 0.00011 1.81918 154 H 9 S Val( 1S) 0.73987 -0.15166 155 H 9 S Ryd( 2S) 0.00101 0.62094 156 H 9 S Ryd( 3S) 0.00008 1.87678 157 H 9 px Ryd( 2p) 0.00012 1.89902 158 H 9 py Ryd( 2p) 0.00010 2.05503 159 H 9 pz Ryd( 2p) 0.00032 2.65277 160 H 10 S Val( 1S) 0.66854 -0.19759 161 H 10 S Ryd( 2S) 0.00125 0.67328 162 H 10 S Ryd( 3S) 0.00007 1.77896 163 H 10 px Ryd( 2p) 0.00034 2.52488 164 H 10 py Ryd( 2p) 0.00022 1.91930 165 H 10 pz Ryd( 2p) 0.00014 1.86407 166 H 11 S Val( 1S) 0.77875 -0.18329 167 H 11 S Ryd( 2S) 0.00088 0.97296 168 H 11 S Ryd( 3S) 0.00009 1.50320 169 H 11 px Ryd( 2p) 0.00005 1.69867 170 H 11 py Ryd( 2p) 0.00008 2.19005 171 H 11 pz Ryd( 2p) 0.00053 2.63972 172 H 12 S Val( 1S) 0.66854 -0.19759 173 H 12 S Ryd( 2S) 0.00125 0.67328 174 H 12 S Ryd( 3S) 0.00007 1.77896 175 H 12 px Ryd( 2p) 0.00034 2.52488 176 H 12 py Ryd( 2p) 0.00022 1.91930 177 H 12 pz Ryd( 2p) 0.00014 1.86407 178 H 13 S Val( 1S) 0.73987 -0.15166 179 H 13 S Ryd( 2S) 0.00101 0.62094 180 H 13 S Ryd( 3S) 0.00008 1.87678 181 H 13 px Ryd( 2p) 0.00012 1.89902 182 H 13 py Ryd( 2p) 0.00010 2.05503 183 H 13 pz Ryd( 2p) 0.00032 2.65277 184 H 14 S Val( 1S) 0.75850 -0.11298 185 H 14 S Ryd( 2S) 0.00024 0.78508 186 H 14 S Ryd( 3S) 0.00008 1.68115 187 H 14 px Ryd( 2p) 0.00011 1.88521 188 H 14 py Ryd( 2p) 0.00023 2.49240 189 H 14 pz Ryd( 2p) 0.00012 1.97683 190 H 15 S Val( 1S) 0.77755 -0.12828 191 H 15 S Ryd( 2S) 0.00049 0.62096 192 H 15 S Ryd( 3S) 0.00009 1.85392 193 H 15 px Ryd( 2p) 0.00011 1.86486 194 H 15 py Ryd( 2p) 0.00013 1.86263 195 H 15 pz Ryd( 2p) 0.00027 2.59371 196 H 16 S Val( 1S) 0.76882 -0.12271 197 H 16 S Ryd( 2S) 0.00041 0.68536 198 H 16 S Ryd( 3S) 0.00009 1.79753 199 H 16 px Ryd( 2p) 0.00026 2.64130 200 H 16 py Ryd( 2p) 0.00012 1.87232 201 H 16 pz Ryd( 2p) 0.00011 1.81918 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 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.57116 1.99934 4.55930 0.01253 6.57116 C 2 -0.49800 1.99917 4.47913 0.01971 6.49800 C 3 0.35835 1.99919 3.62736 0.01510 5.64165 C 4 -0.49800 1.99917 4.47913 0.01971 6.49800 C 5 -0.57116 1.99934 4.55930 0.01253 6.57116 H 6 0.24071 0.00000 0.75850 0.00079 0.75929 H 7 0.22134 0.00000 0.77755 0.00111 0.77866 H 8 0.23019 0.00000 0.76882 0.00099 0.76981 H 9 0.25851 0.00000 0.73987 0.00163 0.74149 H 10 0.32944 0.00000 0.66854 0.00202 0.67056 H 11 0.21962 0.00000 0.77875 0.00162 0.78038 H 12 0.32944 0.00000 0.66854 0.00202 0.67056 H 13 0.25851 0.00000 0.73987 0.00163 0.74149 H 14 0.24071 0.00000 0.75850 0.00079 0.75929 H 15 0.22134 0.00000 0.77755 0.00111 0.77866 H 16 0.23019 0.00000 0.76882 0.00099 0.76981 ======================================================================= * Total * 1.00000 9.99619 29.90954 0.09427 40.00000 Natural Population -------------------------------------------------------- Core 9.99619 ( 99.9619% of 10) Valence 29.90954 ( 99.6985% of 30) Natural Minimal Basis 39.90573 ( 99.7643% of 40) Natural Rydberg Basis 0.09427 ( 0.2357% of 40) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.46)3d( 0.01)4p( 0.01) C 2 [core]2S( 1.05)2p( 3.43)3d( 0.01)4p( 0.01) C 3 [core]2S( 1.03)2p( 2.60) C 4 [core]2S( 1.05)2p( 3.43)3d( 0.01)4p( 0.01) C 5 [core]2S( 1.10)2p( 3.46)3d( 0.01)4p( 0.01) H 6 1S( 0.76) H 7 1S( 0.78) H 8 1S( 0.77) H 9 1S( 0.74) H 10 1S( 0.67) H 11 1S( 0.78) H 12 1S( 0.67) H 13 1S( 0.74) H 14 1S( 0.76) H 15 1S( 0.78) H 16 1S( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 38.05492 1.94508 5 13 0 2 2 3 0.76 2(2) 1.90 38.05492 1.94508 5 13 0 2 2 3 0.76 3(1) 1.80 39.36248 0.63752 5 15 0 0 0 1 0.22 4(2) 1.80 39.36248 0.63752 5 15 0 0 0 1 0.22 5(1) 1.70 39.36248 0.63752 5 15 0 0 0 1 0.22 6(2) 1.70 39.36248 0.63752 5 15 0 0 0 1 0.22 7(1) 1.60 39.36248 0.63752 5 15 0 0 0 1 0.22 8(2) 1.60 39.36248 0.63752 5 15 0 0 0 1 0.22 9(1) 1.50 39.36248 0.63752 5 15 0 0 0 1 0.22 10(2) 1.50 39.36248 0.63752 5 15 0 0 0 1 0.22 11(1) 1.80 39.36248 0.63752 5 15 0 0 0 1 0.22 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 9.99618 ( 99.962% of 10) Valence Lewis 29.36630 ( 97.888% of 30) ================== ============================ Total Lewis 39.36248 ( 98.406% of 40) ----------------------------------------------------- Valence non-Lewis 0.58489 ( 1.462% of 40) Rydberg non-Lewis 0.05263 ( 0.132% of 40) ================== ============================ Total non-Lewis 0.63752 ( 1.594% of 40) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96886) BD ( 1) C 1 - C 2 ( 45.68%) 0.6758* C 1 s( 27.42%)p 2.64( 72.47%)d 0.00( 0.11%) 0.0004 0.5232 0.0204 -0.0002 0.0001 0.3888 -0.0114 -0.0069 0.0001 0.6562 -0.0068 -0.0164 -0.0034 -0.3772 0.0141 0.0070 0.0001 0.0186 0.0004 -0.0113 0.0003 -0.0194 0.0007 -0.0132 0.0013 -0.0078 0.0007 ( 54.32%) 0.7370* C 2 s( 30.33%)p 2.30( 69.62%)d 0.00( 0.05%) 0.0000 0.5504 -0.0179 -0.0015 0.0006 -0.3899 0.0057 0.0052 0.0001 -0.6327 0.0084 0.0053 0.0028 0.3784 0.0222 -0.0067 -0.0008 0.0066 0.0034 -0.0140 0.0009 -0.0153 -0.0026 -0.0042 -0.0002 0.0019 -0.0031 2. (1.98560) BD ( 1) C 1 - H 14 ( 61.90%) 0.7868* C 1 s( 24.17%)p 3.13( 75.72%)d 0.00( 0.10%) 0.0001 -0.4917 0.0021 -0.0012 -0.0000 -0.2346 -0.0113 -0.0014 -0.0008 0.7475 -0.0009 0.0060 0.0004 0.3782 0.0140 0.0020 0.0003 0.0140 0.0012 0.0127 -0.0039 -0.0211 -0.0014 0.0144 0.0014 0.0023 0.0020 ( 38.10%) 0.6172* H 14 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0000 -0.0003 0.0025 -0.0152 -0.0056 3. (1.98789) BD ( 1) C 1 - H 15 ( 61.02%) 0.7812* C 1 s( 24.35%)p 3.10( 75.54%)d 0.00( 0.11%) -0.0000 0.4934 -0.0065 -0.0012 -0.0002 0.2129 0.0113 0.0005 0.0011 -0.0346 0.0201 -0.0008 -0.0005 0.8416 0.0001 0.0019 -0.0000 0.0052 -0.0047 0.0174 -0.0010 0.0048 -0.0029 0.0014 0.0004 0.0262 0.0030 ( 38.98%) 0.6243* H 15 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0007 0.0002 -0.0028 0.0044 -0.0167 4. (1.98176) BD ( 1) C 1 - H 16 ( 61.37%) 0.7834* C 1 s( 24.06%)p 3.15( 75.83%)d 0.00( 0.11%) 0.0001 -0.4905 0.0073 -0.0003 -0.0001 0.8640 0.0009 0.0042 0.0014 -0.0843 -0.0190 -0.0022 -0.0008 0.0655 0.0078 0.0002 0.0004 0.0117 -0.0025 -0.0062 -0.0001 0.0045 -0.0032 -0.0249 -0.0024 0.0170 -0.0006 ( 38.63%) 0.6215* H 16 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0006 -0.0002 -0.0163 -0.0015 0.0001 5. (1.98673) BD ( 1) C 2 - C 3 ( 50.35%) 0.7096* C 2 s( 29.05%)p 2.44( 70.82%)d 0.00( 0.13%) 0.0003 0.5385 -0.0234 0.0019 -0.0005 -0.0950 0.0074 -0.0009 -0.0046 0.7487 -0.0200 -0.0097 -0.0035 0.3714 -0.0058 -0.0041 0.0011 0.0013 -0.0024 0.0016 -0.0004 0.0275 0.0015 -0.0214 -0.0030 -0.0095 0.0007 ( 49.65%) 0.7046* C 3 s( 36.30%)p 1.75( 63.61%)d 0.00( 0.09%) 0.0000 0.6024 -0.0086 -0.0035 0.0006 -0.0789 -0.0035 -0.0013 0.0011 -0.7022 0.0049 0.0103 0.0019 -0.3695 -0.0064 0.0062 -0.0032 0.0003 0.0016 0.0009 0.0005 0.0228 0.0015 -0.0197 -0.0002 -0.0029 -0.0023 6. (1.81783) BD ( 1) C 2 - H 12 ( 63.69%) 0.7980* C 2 s( 16.80%)p 4.94( 83.01%)d 0.01( 0.19%) -0.0003 0.4092 0.0223 -0.0001 -0.0006 0.8916 0.0078 0.0061 0.0006 -0.1861 0.0131 0.0005 -0.0013 0.0132 0.0131 0.0008 -0.0001 0.0093 -0.0055 0.0160 -0.0037 0.0038 -0.0030 0.0342 0.0001 -0.0178 0.0008 ( 36.31%) 0.6026* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0019 -0.0002 -0.0201 0.0050 0.0027 7. (1.96628) BD ( 1) C 2 - H 13 ( 62.95%) 0.7934* C 2 s( 23.96%)p 3.17( 75.94%)d 0.00( 0.10%) 0.0001 -0.4891 -0.0199 -0.0003 -0.0003 0.2026 0.0029 0.0008 0.0015 -0.0439 -0.0186 0.0024 0.0009 0.8460 0.0150 0.0082 0.0035 0.0064 -0.0006 -0.0048 -0.0025 0.0131 -0.0026 0.0036 -0.0045 -0.0253 -0.0055 ( 37.05%) 0.6087* H 13 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0024 -0.0004 -0.0003 0.0022 -0.0176 8. (1.98673) BD ( 1) C 3 - C 4 ( 49.65%) 0.7046* C 3 s( 36.30%)p 1.75( 63.61%)d 0.00( 0.09%) 0.0000 0.6024 -0.0086 -0.0035 0.0006 0.0789 0.0035 0.0013 -0.0011 0.7022 -0.0049 -0.0103 -0.0019 -0.3695 -0.0064 0.0062 -0.0032 0.0003 0.0016 -0.0009 -0.0005 -0.0228 -0.0015 -0.0197 -0.0002 -0.0029 -0.0023 ( 50.35%) 0.7096* C 4 s( 29.05%)p 2.44( 70.82%)d 0.00( 0.13%) 0.0003 0.5385 -0.0234 0.0019 -0.0005 0.0950 -0.0074 0.0009 0.0046 -0.7487 0.0200 0.0097 0.0035 0.3714 -0.0058 -0.0041 0.0011 0.0013 -0.0024 -0.0016 0.0004 -0.0275 -0.0015 -0.0214 -0.0030 -0.0095 0.0007 9. (1.97639) BD ( 1) C 3 - H 11 ( 61.21%) 0.7823* C 3 s( 27.37%)p 2.65( 72.53%)d 0.00( 0.10%) -0.0003 0.5229 0.0139 0.0071 -0.0012 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8515 0.0116 0.0079 0.0007 -0.0005 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0065 -0.0007 0.0295 0.0061 ( 38.79%) 0.6228* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0036 -0.0001 0.0000 0.0000 -0.0230 10. (1.96886) BD ( 1) C 4 - C 5 ( 54.32%) 0.7370* C 4 s( 30.33%)p 2.30( 69.62%)d 0.00( 0.05%) 0.0000 0.5504 -0.0179 -0.0015 0.0006 0.3899 -0.0057 -0.0052 -0.0001 0.6327 -0.0084 -0.0053 -0.0028 0.3784 0.0222 -0.0067 -0.0008 0.0066 0.0034 0.0140 -0.0009 0.0153 0.0026 -0.0042 -0.0002 0.0019 -0.0031 ( 45.68%) 0.6758* C 5 s( 27.42%)p 2.64( 72.47%)d 0.00( 0.11%) 0.0004 0.5232 0.0204 -0.0002 0.0001 -0.3888 0.0114 0.0069 -0.0001 -0.6562 0.0068 0.0164 0.0034 -0.3772 0.0141 0.0070 0.0001 0.0186 0.0004 0.0113 -0.0003 0.0194 -0.0007 -0.0132 0.0013 -0.0078 0.0007 11. (1.96628) BD ( 1) C 4 - H 9 ( 62.95%) 0.7934* C 4 s( 23.96%)p 3.17( 75.94%)d 0.00( 0.10%) 0.0001 -0.4891 -0.0199 -0.0003 -0.0003 -0.2026 -0.0029 -0.0008 -0.0015 0.0439 0.0186 -0.0024 -0.0009 0.8460 0.0150 0.0082 0.0035 0.0064 -0.0006 0.0048 0.0025 -0.0131 0.0026 0.0036 -0.0045 -0.0253 -0.0055 ( 37.05%) 0.6087* H 9 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0024 -0.0004 0.0003 -0.0022 -0.0176 12. (1.81783) BD ( 1) C 4 - H 10 ( 63.69%) 0.7980* C 4 s( 16.80%)p 4.94( 83.01%)d 0.01( 0.19%) 0.0003 -0.4092 -0.0223 0.0001 0.0006 0.8916 0.0078 0.0061 0.0006 -0.1861 0.0131 0.0005 -0.0013 -0.0132 -0.0131 -0.0008 0.0001 -0.0093 0.0055 0.0160 -0.0037 0.0038 -0.0030 -0.0342 -0.0001 0.0178 -0.0008 ( 36.31%) 0.6026* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0019 0.0002 -0.0201 0.0050 -0.0027 13. (1.98560) BD ( 1) C 5 - H 6 ( 61.90%) 0.7868* C 5 s( 24.17%)p 3.13( 75.72%)d 0.00( 0.10%) -0.0001 0.4917 -0.0021 0.0012 0.0000 -0.2346 -0.0113 -0.0014 -0.0008 0.7475 -0.0009 0.0060 0.0004 -0.3782 -0.0140 -0.0020 -0.0003 -0.0140 -0.0012 0.0127 -0.0039 -0.0211 -0.0014 -0.0144 -0.0014 -0.0023 -0.0020 ( 38.10%) 0.6172* H 6 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0000 0.0003 0.0025 -0.0152 0.0056 14. (1.98789) BD ( 1) C 5 - H 7 ( 61.02%) 0.7812* C 5 s( 24.35%)p 3.10( 75.54%)d 0.00( 0.11%) -0.0000 0.4934 -0.0065 -0.0012 -0.0002 -0.2129 -0.0113 -0.0005 -0.0011 0.0346 -0.0201 0.0008 0.0005 0.8416 0.0001 0.0019 -0.0000 0.0052 -0.0047 -0.0174 0.0010 -0.0048 0.0029 0.0014 0.0004 0.0262 0.0030 ( 38.98%) 0.6243* H 7 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0007 0.0002 0.0028 -0.0044 -0.0167 15. (1.98176) BD ( 1) C 5 - H 8 ( 61.37%) 0.7834* C 5 s( 24.06%)p 3.15( 75.83%)d 0.00( 0.11%) -0.0001 0.4905 -0.0073 0.0003 0.0001 0.8640 0.0009 0.0042 0.0014 -0.0843 -0.0190 -0.0022 -0.0008 -0.0655 -0.0078 -0.0002 -0.0004 -0.0117 0.0025 -0.0062 -0.0001 0.0045 -0.0032 0.0249 0.0024 -0.0170 0.0006 ( 38.63%) 0.6215* H 8 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0006 0.0002 -0.0163 -0.0015 -0.0001 16. (1.99933) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0002 0.0000 0.0000 -0.0000 -0.0004 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 17. (1.99916) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0002 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 18. (1.99919) CR ( 1) C 3 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 0.0003 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 19. (1.99916) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 0.0000 -0.0002 0.0000 -0.0000 -0.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0002 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 20. (1.99933) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0002 -0.0000 -0.0000 0.0000 0.0004 -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 21. (0.42502) LP*( 1) 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 0.9930 -0.0160 0.0199 0.0025 -0.1117 -0.0173 -0.0060 -0.0043 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0181 -0.0009 0.0044 -0.0042 -0.0000 -0.0000 -0.0000 -0.0000 22. (0.00277) RY*( 1) C 1 s( 7.61%)p11.67( 88.79%)d 0.47( 3.60%) -0.0000 0.0076 0.2752 0.0167 -0.0049 -0.0122 0.0643 -0.0721 -0.0058 0.0049 -0.7356 -0.0387 -0.0004 0.0205 -0.5662 0.1206 0.0135 -0.0203 0.0182 -0.0407 0.0721 0.0140 0.0742 -0.1027 -0.0403 -0.0373 -0.0958 23. (0.00114) RY*( 2) C 1 s( 0.03%)p99.99( 84.30%)d99.99( 15.67%) -0.0000 0.0022 0.0146 -0.0071 -0.0029 -0.0188 0.6912 -0.2106 0.0861 0.0036 -0.2929 0.0199 0.0119 -0.0046 0.4620 -0.1136 -0.0199 0.0092 -0.1733 0.0840 -0.0072 0.0523 -0.1387 -0.2647 -0.0639 0.0883 0.1249 24. (0.00047) RY*( 3) C 1 s( 26.73%)p 2.50( 66.70%)d 0.25( 6.57%) -0.0000 -0.0030 -0.2731 0.4387 -0.0161 0.0086 0.3946 0.0660 -0.1963 0.0172 0.2286 0.2735 -0.2570 -0.0116 -0.4306 -0.1644 0.2497 0.1072 -0.0892 -0.1185 0.0743 -0.1321 0.0045 -0.0147 0.0146 0.0753 0.0561 25. (0.00026) RY*( 4) C 1 s( 41.77%)p 1.14( 47.56%)d 0.26( 10.67%) 0.0000 0.0120 0.2171 0.6083 0.0204 -0.0020 -0.3116 0.1238 -0.0255 -0.0099 -0.2720 0.4211 0.0342 0.0074 0.3071 -0.1137 -0.0503 0.1051 0.0072 -0.0220 -0.0636 0.1559 -0.1828 0.1127 0.0724 -0.0877 0.0878 26. (0.00016) RY*( 5) C 1 s( 4.34%)p11.44( 49.66%)d10.60( 46.00%) 0.0000 0.0003 0.1929 0.0701 -0.0357 -0.0149 -0.1793 -0.0068 -0.1440 -0.0305 -0.1474 -0.3727 -0.1545 0.0120 0.2400 -0.3413 0.2894 0.1665 -0.0404 -0.1806 0.0358 -0.5743 0.1993 -0.0218 0.0418 0.1568 0.0167 27. (0.00001) RY*( 6) C 1 s( 1.69%)p52.00( 87.97%)d 6.11( 10.34%) 28. (0.00001) RY*( 7) C 1 s( 3.00%)p32.25( 96.89%)d 0.04( 0.11%) 29. (0.00001) RY*( 8) C 1 s( 27.60%)p 2.62( 72.32%)d 0.00( 0.08%) 30. (0.00001) RY*( 9) C 1 s( 3.57%)p 1.90( 6.77%)d25.12( 89.66%) 31. (0.00001) RY*(10) C 1 s( 74.82%)p 0.32( 24.18%)d 0.01( 1.00%) 32. (0.00000) RY*(11) C 1 s( 96.34%)p 0.02( 2.07%)d 0.02( 1.59%) 33. (0.00000) RY*(12) C 1 s( 2.89%)p33.50( 96.87%)d 0.08( 0.24%) 34. (0.00000) RY*(13) C 1 s( 5.95%)p15.75( 93.62%)d 0.07( 0.43%) 35. (0.00001) RY*(14) C 1 s( 0.25%)p18.71( 4.63%)d99.99( 95.13%) 36. (0.00000) RY*(15) C 1 s( 0.68%)p11.26( 7.61%)d99.99( 91.71%) 37. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 1.31%)d75.60( 98.69%) 38. (0.00001) RY*(17) C 1 s( 0.16%)p99.99( 46.85%)d99.99( 52.98%) 39. (0.00000) RY*(18) C 1 s( 0.96%)p 6.42( 6.17%)d96.76( 92.87%) 40. (0.00001) RY*(19) C 1 s( 0.76%)p12.29( 9.38%)d99.99( 89.86%) 41. (0.00000) RY*(20) C 1 s( 0.23%)p 3.80( 0.86%)d99.99( 98.91%) 42. (0.00000) RY*(21) C 1 s( 0.01%)p 1.00( 3.15%)d30.73( 96.84%) 43. (0.00000) RY*(22) C 1 s( 0.60%)p 4.66( 2.78%)d99.99( 96.62%) 44. (0.00630) RY*( 1) C 2 s( 6.77%)p12.62( 85.41%)d 1.16( 7.82%) -0.0000 0.0018 0.2566 -0.0425 0.0058 -0.0035 -0.0428 -0.0015 -0.0078 0.0003 0.5871 0.0249 -0.0049 0.0372 -0.7080 0.0509 -0.0401 -0.0320 -0.0140 0.0445 -0.0214 -0.0775 0.1161 -0.0596 0.1169 -0.0008 0.1946 45. (0.00126) RY*( 2) C 2 s( 19.99%)p 3.50( 70.00%)d 0.50( 10.01%) -0.0000 -0.0071 0.4456 0.0326 0.0149 -0.0258 0.4181 -0.1557 0.0224 0.0268 0.3588 0.3746 -0.0959 0.0078 0.4663 -0.0236 -0.0518 0.0918 0.0553 0.0008 -0.0754 0.0560 0.0126 0.1404 0.2266 -0.0928 -0.0003 46. (0.00075) RY*( 3) C 2 s( 5.90%)p10.80( 63.75%)d 5.14( 30.35%) -0.0000 0.0112 0.2267 -0.0865 0.0048 -0.0128 0.1006 -0.1619 0.0261 -0.0015 -0.5649 0.3098 0.1847 0.0092 -0.2865 0.2594 0.0412 0.0145 -0.0884 0.1160 -0.2544 -0.1955 -0.0794 0.3232 0.1711 0.0866 0.1774 47. (0.00065) RY*( 4) C 2 s( 37.50%)p 0.97( 36.21%)d 0.70( 26.28%) 0.0000 0.0046 0.4212 0.4438 -0.0243 0.0057 -0.3707 0.0212 0.1481 -0.0055 -0.1359 -0.1060 -0.0063 0.0127 0.1387 0.1736 -0.3507 -0.0072 -0.0281 0.0312 -0.0353 0.0137 -0.1598 -0.4267 0.1438 0.1015 0.1449 48. (0.00048) RY*( 5) C 2 s( 24.46%)p 1.98( 48.46%)d 1.11( 27.08%) 0.0000 -0.0002 -0.0727 0.4889 0.0175 -0.0077 0.2762 -0.4354 0.0745 -0.0176 -0.0909 -0.3372 0.2351 -0.0142 -0.1767 -0.0571 0.0296 0.1394 0.1431 0.0325 -0.0143 0.1842 0.1653 0.0498 0.0795 -0.3936 -0.0684 49. (0.00040) RY*( 6) C 2 s( 8.99%)p 5.68( 51.08%)d 4.44( 39.94%) 0.0000 -0.0028 -0.1595 0.2501 0.0434 0.0230 0.0898 0.2192 0.0280 0.0061 -0.1244 0.4457 0.1585 -0.0058 -0.0734 -0.4519 0.0667 -0.0088 0.0248 -0.1910 0.1352 -0.3992 0.1165 -0.3219 0.1736 -0.1636 0.1021 50. (0.00013) RY*( 7) C 2 s( 4.14%)p 9.32( 38.56%)d13.85( 57.31%) 0.0000 0.0027 -0.0911 0.1696 0.0655 0.0128 0.3060 -0.0863 -0.1214 -0.0278 -0.1340 0.2625 -0.3514 -0.0072 -0.1542 0.1756 0.0611 -0.5310 -0.1757 0.0194 0.0125 0.3782 0.0820 -0.3045 -0.0939 0.0756 -0.0521 51. (0.00009) RY*( 8) C 2 s( 22.03%)p 1.12( 24.74%)d 2.42( 53.23%) 52. (0.00009) RY*( 9) C 2 s( 17.28%)p 1.52( 26.27%)d 3.27( 56.44%) 53. (0.00005) RY*(10) C 2 s( 7.92%)p 4.35( 34.47%)d 7.27( 57.61%) 54. (0.00000) RY*(11) C 2 s( 10.05%)p 6.80( 68.34%)d 2.15( 21.61%) 55. (0.00000) RY*(12) C 2 s( 5.69%)p15.90( 90.40%)d 0.69( 3.91%) 56. (0.00000) RY*(13) C 2 s( 99.24%)p 0.01( 0.50%)d 0.00( 0.27%) 57. (0.00001) RY*(14) C 2 s( 0.14%)p38.47( 5.37%)d99.99( 94.49%) 58. (0.00000) RY*(15) C 2 s( 4.69%)p 1.23( 5.74%)d19.11( 89.57%) 59. (0.00000) RY*(16) C 2 s( 1.65%)p 5.68( 9.34%)d54.09( 89.01%) 60. (0.00000) RY*(17) C 2 s( 1.03%)p84.98( 87.12%)d11.56( 11.85%) 61. (0.00001) RY*(18) C 2 s( 2.09%)p 8.32( 17.42%)d38.43( 80.49%) 62. (0.00000) RY*(19) C 2 s( 1.63%)p59.52( 97.31%)d 0.65( 1.06%) 63. (0.00000) RY*(20) C 2 s( 14.07%)p 0.65( 9.10%)d 5.46( 76.83%) 64. (0.00000) RY*(21) C 2 s( 1.28%)p21.08( 26.95%)d56.14( 71.77%) 65. (0.00000) RY*(22) C 2 s( 3.34%)p 1.22( 4.06%)d27.75( 92.60%) 66. (0.00383) RY*( 1) C 3 s( 7.56%)p10.51( 79.46%)d 1.72( 12.99%) -0.0000 0.0076 0.2608 0.0867 0.0018 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0245 0.8728 -0.1792 -0.0075 -0.0878 -0.0251 -0.0000 0.0000 0.0000 -0.0000 0.1779 0.0563 0.0334 0.2926 67. (0.00240) RY*( 2) C 3 s( 0.00%)p 1.00( 95.36%)d 0.05( 4.64%) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0197 0.1949 -0.0141 0.0038 0.0034 0.9383 0.1856 -0.0135 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0584 0.0470 -0.0682 -0.1901 0.0000 0.0000 0.0000 0.0000 68. (0.00157) RY*( 3) C 3 s( 23.46%)p 0.29( 6.83%)d 2.97( 69.71%) -0.0000 0.0134 0.1061 0.4706 0.0407 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0044 -0.2425 -0.0957 -0.0172 -0.5537 -0.0452 -0.0000 0.0000 0.0000 -0.0000 0.4372 -0.3310 -0.2823 0.0896 69. (0.00101) RY*( 4) C 3 s( 75.03%)p 0.04( 2.68%)d 0.30( 22.30%) -0.0000 0.0005 0.7198 -0.4808 0.0322 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0125 -0.0805 0.1145 -0.0840 -0.2447 0.0538 0.0000 -0.0000 -0.0000 0.0000 0.1121 -0.1024 0.1699 -0.3291 70. (0.00065) RY*( 5) C 3 s( 0.00%)p 1.00( 95.36%)d 0.05( 4.64%) -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0040 -0.7010 -0.0449 -0.0162 0.0193 0.0493 0.6648 -0.1235 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0361 0.1629 0.1361 -0.0000 0.0000 0.0000 -0.0000 71. (0.00039) RY*( 6) C 3 s( 21.76%)p 2.58( 56.08%)d 1.02( 22.16%) -0.0000 0.0052 0.4260 0.1888 -0.0211 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0067 -0.3280 -0.6502 0.1743 0.2833 0.1475 -0.0000 0.0000 0.0000 -0.0000 -0.0985 0.1583 0.1292 0.2610 72. (0.00025) RY*( 7) C 3 s( 0.00%)p 1.00( 57.18%)d 0.75( 42.82%) -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0078 0.1049 0.4695 0.0162 0.0183 -0.1058 0.2161 0.5308 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0552 0.4846 -0.4363 -0.0000 0.0000 0.0000 -0.0000 73. (0.00014) RY*( 8) C 3 s( 3.97%)p 3.83( 15.19%)d20.37( 80.84%) -0.0000 0.0088 0.1675 -0.1031 0.0302 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0025 -0.0887 0.2911 -0.2436 0.6077 0.0900 0.0000 -0.0000 0.0000 -0.0000 0.4503 -0.1663 -0.3297 0.3031 74. (0.00014) RY*( 9) C 3 s( 0.00%)p 1.00( 50.34%)d 0.99( 49.66%) -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0135 -0.0873 -0.5395 -0.1939 0.0191 0.1686 -0.3110 0.2038 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0907 -0.0122 0.6723 0.1901 -0.0000 0.0000 -0.0000 -0.0000 75. (0.00008) RY*(10) C 3 s( 0.00%)p 1.00( 90.20%)d 0.11( 9.80%) 76. (0.00006) RY*(11) C 3 s( 23.20%)p 1.38( 32.10%)d 1.93( 44.70%) 77. (0.00002) RY*(12) C 3 s( 0.00%)p 1.00( 29.53%)d 2.39( 70.47%) 78. (0.00000) RY*(13) C 3 s( 0.00%)p 1.00( 69.06%)d 0.45( 30.94%) 79. (0.00001) RY*(14) C 3 s( 0.89%)p 0.98( 0.87%)d99.99( 98.24%) 80. (0.00000) RY*(15) C 3 s( 0.00%)p 1.00( 9.72%)d 9.28( 90.28%) 81. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 6.17%)d15.22( 93.83%) 82. (0.00000) RY*(17) C 3 s( 99.56%)p 0.00( 0.06%)d 0.00( 0.38%) 83. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 97.22%)d 0.03( 2.78%) 84. (0.00000) RY*(19) C 3 s( 31.15%)p 0.45( 14.15%)d 1.76( 54.69%) 85. (0.00000) RY*(20) C 3 s( 0.24%)p14.43( 3.52%)d99.99( 96.24%) 86. (0.00000) RY*(21) C 3 s( 3.43%)p23.47( 80.62%)d 4.64( 15.94%) 87. (0.00001) RY*(22) C 3 s( 9.78%)p 0.88( 8.58%)d 8.34( 81.63%) 88. (0.00630) RY*( 1) C 4 s( 6.77%)p12.62( 85.41%)d 1.16( 7.82%) -0.0000 0.0018 0.2566 -0.0425 0.0058 0.0035 0.0428 0.0015 0.0078 -0.0003 -0.5871 -0.0249 0.0049 0.0372 -0.7080 0.0509 -0.0401 -0.0320 -0.0140 -0.0445 0.0214 0.0775 -0.1161 -0.0596 0.1169 -0.0008 0.1946 89. (0.00126) RY*( 2) C 4 s( 19.99%)p 3.50( 70.00%)d 0.50( 10.01%) -0.0000 -0.0071 0.4456 0.0326 0.0149 0.0258 -0.4181 0.1557 -0.0224 -0.0268 -0.3588 -0.3746 0.0959 0.0078 0.4663 -0.0236 -0.0518 0.0918 0.0553 -0.0008 0.0754 -0.0560 -0.0126 0.1404 0.2266 -0.0928 -0.0003 90. (0.00075) RY*( 3) C 4 s( 5.90%)p10.80( 63.75%)d 5.14( 30.35%) -0.0000 0.0112 0.2267 -0.0865 0.0048 0.0128 -0.1006 0.1619 -0.0261 0.0015 0.5649 -0.3098 -0.1847 0.0092 -0.2865 0.2594 0.0412 0.0145 -0.0884 -0.1160 0.2544 0.1955 0.0794 0.3232 0.1711 0.0866 0.1774 91. (0.00065) RY*( 4) C 4 s( 37.50%)p 0.97( 36.21%)d 0.70( 26.28%) -0.0000 0.0046 0.4212 0.4438 -0.0243 -0.0057 0.3707 -0.0212 -0.1481 0.0055 0.1359 0.1060 0.0063 0.0127 0.1387 0.1736 -0.3507 -0.0072 -0.0281 -0.0312 0.0353 -0.0137 0.1598 -0.4267 0.1438 0.1015 0.1449 92. (0.00048) RY*( 5) C 4 s( 24.46%)p 1.98( 48.46%)d 1.11( 27.08%) 0.0000 -0.0002 -0.0727 0.4889 0.0175 0.0077 -0.2762 0.4354 -0.0745 0.0176 0.0909 0.3372 -0.2351 -0.0142 -0.1767 -0.0571 0.0296 0.1394 0.1431 -0.0325 0.0143 -0.1842 -0.1653 0.0498 0.0795 -0.3936 -0.0684 93. (0.00040) RY*( 6) C 4 s( 8.99%)p 5.68( 51.08%)d 4.44( 39.94%) 0.0000 -0.0028 -0.1595 0.2501 0.0434 -0.0230 -0.0898 -0.2192 -0.0280 -0.0061 0.1244 -0.4457 -0.1585 -0.0058 -0.0734 -0.4519 0.0667 -0.0088 0.0248 0.1910 -0.1352 0.3992 -0.1165 -0.3219 0.1736 -0.1636 0.1021 94. (0.00013) RY*( 7) C 4 s( 4.14%)p 9.32( 38.56%)d13.85( 57.31%) 0.0000 0.0027 -0.0911 0.1696 0.0655 -0.0128 -0.3060 0.0863 0.1214 0.0278 0.1340 -0.2625 0.3514 -0.0072 -0.1542 0.1756 0.0611 -0.5310 -0.1757 -0.0194 -0.0125 -0.3782 -0.0820 -0.3045 -0.0939 0.0756 -0.0521 95. (0.00009) RY*( 8) C 4 s( 22.03%)p 1.12( 24.74%)d 2.42( 53.23%) 96. (0.00009) RY*( 9) C 4 s( 17.28%)p 1.52( 26.27%)d 3.27( 56.44%) 97. (0.00005) RY*(10) C 4 s( 7.92%)p 4.35( 34.47%)d 7.27( 57.61%) 98. (0.00000) RY*(11) C 4 s( 10.05%)p 6.80( 68.34%)d 2.15( 21.61%) 99. (0.00000) RY*(12) C 4 s( 5.69%)p15.90( 90.40%)d 0.69( 3.91%) 100. (0.00000) RY*(13) C 4 s( 99.24%)p 0.01( 0.50%)d 0.00( 0.27%) 101. (0.00001) RY*(14) C 4 s( 0.14%)p38.47( 5.37%)d99.99( 94.49%) 102. (0.00000) RY*(15) C 4 s( 4.69%)p 1.23( 5.74%)d19.11( 89.57%) 103. (0.00000) RY*(16) C 4 s( 1.65%)p 5.68( 9.34%)d54.09( 89.01%) 104. (0.00000) RY*(17) C 4 s( 1.03%)p84.98( 87.12%)d11.56( 11.85%) 105. (0.00001) RY*(18) C 4 s( 2.09%)p 8.32( 17.42%)d38.43( 80.49%) 106. (0.00000) RY*(19) C 4 s( 1.63%)p59.52( 97.31%)d 0.65( 1.06%) 107. (0.00000) RY*(20) C 4 s( 14.07%)p 0.65( 9.10%)d 5.46( 76.83%) 108. (0.00000) RY*(21) C 4 s( 1.28%)p21.08( 26.95%)d56.14( 71.77%) 109. (0.00000) RY*(22) C 4 s( 3.34%)p 1.22( 4.06%)d27.75( 92.60%) 110. (0.00277) RY*( 1) C 5 s( 7.61%)p11.67( 88.79%)d 0.47( 3.60%) 0.0000 0.0076 0.2752 0.0167 -0.0049 0.0122 -0.0643 0.0721 0.0058 -0.0049 0.7356 0.0387 0.0004 0.0205 -0.5662 0.1206 0.0135 -0.0203 0.0182 0.0407 -0.0721 -0.0140 -0.0742 -0.1027 -0.0403 -0.0373 -0.0958 111. (0.00114) RY*( 2) C 5 s( 0.03%)p99.99( 84.30%)d99.99( 15.67%) 0.0000 0.0022 0.0146 -0.0071 -0.0029 0.0188 -0.6912 0.2106 -0.0861 -0.0036 0.2929 -0.0199 -0.0119 -0.0046 0.4620 -0.1136 -0.0199 0.0092 -0.1733 -0.0840 0.0072 -0.0523 0.1387 -0.2647 -0.0639 0.0883 0.1249 112. (0.00047) RY*( 3) C 5 s( 26.73%)p 2.50( 66.70%)d 0.25( 6.57%) -0.0000 -0.0030 -0.2731 0.4387 -0.0161 -0.0086 -0.3946 -0.0660 0.1963 -0.0172 -0.2286 -0.2735 0.2570 -0.0116 -0.4306 -0.1644 0.2497 0.1072 -0.0892 0.1185 -0.0743 0.1321 -0.0045 -0.0147 0.0146 0.0753 0.0561 113. (0.00026) RY*( 4) C 5 s( 41.77%)p 1.14( 47.56%)d 0.26( 10.67%) 0.0000 0.0120 0.2171 0.6083 0.0204 0.0020 0.3116 -0.1238 0.0255 0.0099 0.2720 -0.4211 -0.0342 0.0074 0.3071 -0.1137 -0.0503 0.1051 0.0072 0.0220 0.0636 -0.1559 0.1828 0.1127 0.0724 -0.0877 0.0878 114. (0.00016) RY*( 5) C 5 s( 4.34%)p11.44( 49.66%)d10.60( 46.00%) 0.0000 0.0003 0.1929 0.0701 -0.0357 0.0149 0.1793 0.0068 0.1440 0.0305 0.1474 0.3727 0.1545 0.0120 0.2400 -0.3413 0.2894 0.1665 -0.0404 0.1806 -0.0358 0.5743 -0.1993 -0.0218 0.0418 0.1568 0.0167 115. (0.00001) RY*( 6) C 5 s( 1.69%)p52.00( 87.97%)d 6.11( 10.34%) 116. (0.00001) RY*( 7) C 5 s( 3.00%)p32.25( 96.89%)d 0.04( 0.11%) 117. (0.00001) RY*( 8) C 5 s( 27.60%)p 2.62( 72.32%)d 0.00( 0.08%) 118. (0.00001) RY*( 9) C 5 s( 3.57%)p 1.90( 6.77%)d25.12( 89.66%) 119. (0.00001) RY*(10) C 5 s( 74.82%)p 0.32( 24.18%)d 0.01( 1.00%) 120. (0.00000) RY*(11) C 5 s( 96.34%)p 0.02( 2.07%)d 0.02( 1.59%) 121. (0.00000) RY*(12) C 5 s( 2.89%)p33.50( 96.87%)d 0.08( 0.24%) 122. (0.00000) RY*(13) C 5 s( 5.95%)p15.75( 93.62%)d 0.07( 0.43%) 123. (0.00001) RY*(14) C 5 s( 0.25%)p18.71( 4.63%)d99.99( 95.13%) 124. (0.00000) RY*(15) C 5 s( 0.68%)p11.26( 7.61%)d99.99( 91.71%) 125. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 1.31%)d75.60( 98.69%) 126. (0.00001) RY*(17) C 5 s( 0.16%)p99.99( 46.85%)d99.99( 52.98%) 127. (0.00000) RY*(18) C 5 s( 0.96%)p 6.42( 6.17%)d96.76( 92.87%) 128. (0.00001) RY*(19) C 5 s( 0.76%)p12.29( 9.38%)d99.99( 89.86%) 129. (0.00000) RY*(20) C 5 s( 0.23%)p 3.80( 0.86%)d99.99( 98.91%) 130. (0.00000) RY*(21) C 5 s( 0.01%)p 1.00( 3.15%)d30.73( 96.84%) 131. (0.00000) RY*(22) C 5 s( 0.60%)p 4.66( 2.78%)d99.99( 96.62%) 132. (0.00027) RY*( 1) H 6 s( 86.38%)p 0.16( 13.62%) -0.0058 0.9294 -0.0077 0.0479 -0.3654 0.0190 133. (0.00013) RY*( 2) H 6 s( 41.19%)p 1.43( 58.81%) 0.0012 -0.0182 0.6415 -0.6292 -0.1636 -0.4067 134. (0.00011) RY*( 3) H 6 s( 2.13%)p45.86( 97.87%) 0.0010 -0.0562 0.1349 0.6453 -0.0997 -0.7432 135. (0.00005) RY*( 4) H 6 s( 54.01%)p 0.85( 45.99%) 136. (0.00001) RY*( 5) H 6 s( 16.31%)p 5.13( 83.69%) 137. (0.00051) RY*( 1) H 7 s( 96.44%)p 0.04( 3.56%) -0.0038 0.9820 0.0034 -0.0286 -0.0657 -0.1745 138. (0.00014) RY*( 2) H 7 s( 34.74%)p 1.88( 65.26%) -0.0001 -0.0492 0.5874 -0.6045 -0.5346 0.0354 139. (0.00012) RY*( 3) H 7 s( 3.80%)p25.35( 96.20%) 0.0023 0.0096 0.1946 -0.5346 0.8069 -0.1584 140. (0.00006) RY*( 4) H 7 s( 59.21%)p 0.69( 40.79%) 141. (0.00003) RY*( 5) H 7 s( 5.83%)p16.14( 94.17%) 142. (0.00044) RY*( 1) H 8 s( 93.67%)p 0.07( 6.33%) -0.0045 0.9678 0.0043 -0.2354 -0.0823 -0.0337 143. (0.00015) RY*( 2) H 8 s( 40.79%)p 1.45( 59.21%) 0.0007 -0.0427 0.6372 0.0986 -0.5223 -0.5564 144. (0.00012) RY*( 3) H 8 s( 0.14%)p99.99( 99.86%) 0.0001 0.0249 0.0280 -0.0586 0.7372 -0.6721 145. (0.00005) RY*( 4) H 8 s( 57.38%)p 0.74( 42.62%) 146. (0.00002) RY*( 5) H 8 s( 8.06%)p11.41( 91.94%) 147. (0.00103) RY*( 1) H 9 s( 97.67%)p 0.02( 2.33%) -0.0045 0.9883 0.0008 0.0425 -0.0611 0.1333 148. (0.00013) RY*( 2) H 9 s( 20.40%)p 3.90( 79.60%) 0.0001 -0.0298 0.4506 0.8853 0.1099 -0.0135 149. (0.00010) RY*( 3) H 9 s( 10.27%)p 8.74( 89.73%) 150. (0.00007) RY*( 4) H 9 s( 52.51%)p 0.90( 47.49%) 151. (0.00005) RY*( 5) H 9 s( 19.18%)p 4.21( 80.82%) 152. (0.00129) RY*( 1) H 10 s( 96.62%)p 0.03( 3.38%) -0.0045 0.9829 0.0045 0.0952 -0.0592 0.1457 153. (0.00022) RY*( 2) H 10 s( 5.36%)p17.66( 94.64%) -0.0001 -0.0631 0.2227 -0.2394 -0.9213 0.2007 154. (0.00013) RY*( 3) H 10 s( 18.33%)p 4.46( 81.67%) 0.0030 -0.0883 0.4189 -0.1650 0.3300 0.8250 155. (0.00005) RY*( 4) H 10 s( 76.27%)p 0.31( 23.73%) 156. (0.00004) RY*( 5) H 10 s( 3.47%)p27.83( 96.53%) 157. (0.00091) RY*( 1) H 11 s( 98.20%)p 0.02( 1.80%) -0.0005 0.9909 0.0053 0.0000 0.0000 0.1342 158. (0.00012) RY*( 2) H 11 s( 58.54%)p 0.71( 41.46%) 0.0153 -0.0912 0.7595 0.0000 0.0000 0.6439 159. (0.00009) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 160. (0.00004) RY*( 4) H 11 s( 0.00%)p 1.00(100.00%) 161. (0.00005) RY*( 5) H 11 s( 43.31%)p 1.31( 56.69%) 162. (0.00129) RY*( 1) H 12 s( 96.62%)p 0.03( 3.38%) -0.0045 0.9829 0.0045 -0.0952 0.0592 0.1457 163. (0.00022) RY*( 2) H 12 s( 5.36%)p17.66( 94.64%) -0.0001 -0.0631 0.2227 0.2394 0.9213 0.2007 164. (0.00013) RY*( 3) H 12 s( 18.33%)p 4.46( 81.67%) 0.0030 -0.0883 0.4189 0.1650 -0.3300 0.8250 165. (0.00005) RY*( 4) H 12 s( 76.27%)p 0.31( 23.73%) 166. (0.00004) RY*( 5) H 12 s( 3.47%)p27.83( 96.53%) 167. (0.00103) RY*( 1) H 13 s( 97.67%)p 0.02( 2.33%) -0.0045 0.9883 0.0008 -0.0425 0.0611 0.1333 168. (0.00013) RY*( 2) H 13 s( 20.40%)p 3.90( 79.60%) 0.0001 -0.0298 0.4506 -0.8853 -0.1099 -0.0135 169. (0.00010) RY*( 3) H 13 s( 10.27%)p 8.74( 89.73%) 170. (0.00007) RY*( 4) H 13 s( 52.51%)p 0.90( 47.49%) 171. (0.00005) RY*( 5) H 13 s( 19.18%)p 4.21( 80.82%) 172. (0.00027) RY*( 1) H 14 s( 86.38%)p 0.16( 13.62%) -0.0058 0.9294 -0.0077 -0.0479 0.3654 0.0190 173. (0.00013) RY*( 2) H 14 s( 41.19%)p 1.43( 58.81%) 0.0012 -0.0182 0.6415 0.6292 0.1636 -0.4067 174. (0.00011) RY*( 3) H 14 s( 2.13%)p45.86( 97.87%) 0.0010 -0.0562 0.1349 -0.6453 0.0997 -0.7432 175. (0.00005) RY*( 4) H 14 s( 54.01%)p 0.85( 45.99%) 176. (0.00001) RY*( 5) H 14 s( 16.31%)p 5.13( 83.69%) 177. (0.00051) RY*( 1) H 15 s( 96.44%)p 0.04( 3.56%) -0.0038 0.9820 0.0034 0.0286 0.0657 -0.1745 178. (0.00014) RY*( 2) H 15 s( 34.74%)p 1.88( 65.26%) -0.0001 -0.0492 0.5874 0.6045 0.5346 0.0354 179. (0.00012) RY*( 3) H 15 s( 3.80%)p25.35( 96.20%) 0.0023 0.0096 0.1946 0.5346 -0.8069 -0.1584 180. (0.00006) RY*( 4) H 15 s( 59.21%)p 0.69( 40.79%) 181. (0.00003) RY*( 5) H 15 s( 5.83%)p16.14( 94.17%) 182. (0.00044) RY*( 1) H 16 s( 93.67%)p 0.07( 6.33%) -0.0045 0.9678 0.0043 0.2354 0.0823 -0.0337 183. (0.00015) RY*( 2) H 16 s( 40.79%)p 1.45( 59.21%) 0.0007 -0.0427 0.6372 -0.0986 0.5223 -0.5564 184. (0.00012) RY*( 3) H 16 s( 0.14%)p99.99( 99.86%) 0.0001 0.0249 0.0280 0.0586 -0.7372 -0.6721 185. (0.00005) RY*( 4) H 16 s( 57.38%)p 0.74( 42.62%) 186. (0.00002) RY*( 5) H 16 s( 8.06%)p11.41( 91.94%) 187. (0.00721) BD*( 1) C 1 - C 2 ( 54.32%) 0.7370* C 1 s( 27.42%)p 2.64( 72.47%)d 0.00( 0.11%) 0.0004 0.5232 0.0204 -0.0002 0.0001 0.3888 -0.0114 -0.0069 0.0001 0.6562 -0.0068 -0.0164 -0.0034 -0.3772 0.0141 0.0070 0.0001 0.0186 0.0004 -0.0113 0.0003 -0.0194 0.0007 -0.0132 0.0013 -0.0078 0.0007 ( 45.68%) -0.6758* C 2 s( 30.33%)p 2.30( 69.62%)d 0.00( 0.05%) 0.0000 0.5504 -0.0179 -0.0015 0.0006 -0.3899 0.0057 0.0052 0.0001 -0.6327 0.0084 0.0053 0.0028 0.3784 0.0222 -0.0067 -0.0008 0.0066 0.0034 -0.0140 0.0009 -0.0153 -0.0026 -0.0042 -0.0002 0.0019 -0.0031 188. (0.00363) BD*( 1) C 1 - H 14 ( 38.10%) 0.6172* C 1 s( 24.17%)p 3.13( 75.72%)d 0.00( 0.10%) -0.0001 0.4917 -0.0021 0.0012 0.0000 0.2346 0.0113 0.0014 0.0008 -0.7475 0.0009 -0.0060 -0.0004 -0.3782 -0.0140 -0.0020 -0.0003 -0.0140 -0.0012 -0.0127 0.0039 0.0211 0.0014 -0.0144 -0.0014 -0.0023 -0.0020 ( 61.90%) -0.7868* H 14 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0000 0.0003 -0.0025 0.0152 0.0056 189. (0.00477) BD*( 1) C 1 - H 15 ( 38.98%) 0.6243* C 1 s( 24.35%)p 3.10( 75.54%)d 0.00( 0.11%) 0.0000 -0.4934 0.0065 0.0012 0.0002 -0.2129 -0.0113 -0.0005 -0.0011 0.0346 -0.0201 0.0008 0.0005 -0.8416 -0.0001 -0.0019 0.0000 -0.0052 0.0047 -0.0174 0.0010 -0.0048 0.0029 -0.0014 -0.0004 -0.0262 -0.0030 ( 61.02%) -0.7812* H 15 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0007 -0.0002 0.0028 -0.0044 0.0167 190. (0.00562) BD*( 1) C 1 - H 16 ( 38.63%) 0.6215* C 1 s( 24.06%)p 3.15( 75.83%)d 0.00( 0.11%) -0.0001 0.4905 -0.0073 0.0003 0.0001 -0.8640 -0.0009 -0.0042 -0.0014 0.0843 0.0190 0.0022 0.0008 -0.0655 -0.0078 -0.0002 -0.0004 -0.0117 0.0025 0.0062 0.0001 -0.0045 0.0032 0.0249 0.0024 -0.0170 0.0006 ( 61.37%) -0.7834* H 16 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0006 0.0002 0.0163 0.0015 -0.0001 191. (0.01643) BD*( 1) C 2 - C 3 ( 49.65%) 0.7046* C 2 s( 29.05%)p 2.44( 70.82%)d 0.00( 0.13%) -0.0003 -0.5385 0.0234 -0.0019 0.0005 0.0950 -0.0074 0.0009 0.0046 -0.7487 0.0200 0.0097 0.0035 -0.3714 0.0058 0.0041 -0.0011 -0.0013 0.0024 -0.0016 0.0004 -0.0275 -0.0015 0.0214 0.0030 0.0095 -0.0007 ( 50.35%) -0.7096* C 3 s( 36.30%)p 1.75( 63.61%)d 0.00( 0.09%) -0.0000 -0.6024 0.0086 0.0035 -0.0006 0.0789 0.0035 0.0013 -0.0011 0.7022 -0.0049 -0.0103 -0.0019 0.3695 0.0064 -0.0062 0.0032 -0.0003 -0.0016 -0.0009 -0.0005 -0.0228 -0.0015 0.0197 0.0002 0.0029 0.0023 192. (0.01374) BD*( 1) C 2 - H 12 ( 36.31%) 0.6026* C 2 s( 16.80%)p 4.94( 83.01%)d 0.01( 0.19%) 0.0003 -0.4092 -0.0223 0.0001 0.0006 -0.8916 -0.0078 -0.0061 -0.0006 0.1861 -0.0131 -0.0005 0.0013 -0.0132 -0.0131 -0.0008 0.0001 -0.0093 0.0055 -0.0160 0.0037 -0.0038 0.0030 -0.0342 -0.0001 0.0178 -0.0008 ( 63.69%) -0.7980* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0019 0.0002 0.0201 -0.0050 -0.0027 193. (0.01834) BD*( 1) C 2 - H 13 ( 37.05%) 0.6087* C 2 s( 23.96%)p 3.17( 75.94%)d 0.00( 0.10%) -0.0001 0.4891 0.0199 0.0003 0.0003 -0.2026 -0.0029 -0.0008 -0.0015 0.0439 0.0186 -0.0024 -0.0009 -0.8460 -0.0150 -0.0082 -0.0035 -0.0064 0.0006 0.0048 0.0025 -0.0131 0.0026 -0.0036 0.0045 0.0253 0.0055 ( 62.95%) -0.7934* H 13 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0024 0.0004 0.0003 -0.0022 0.0176 194. (0.01643) BD*( 1) C 3 - C 4 ( 50.35%) 0.7096* C 3 s( 36.30%)p 1.75( 63.61%)d 0.00( 0.09%) 0.0000 0.6024 -0.0086 -0.0035 0.0006 0.0789 0.0035 0.0013 -0.0011 0.7022 -0.0049 -0.0103 -0.0019 -0.3695 -0.0064 0.0062 -0.0032 0.0003 0.0016 -0.0009 -0.0005 -0.0228 -0.0015 -0.0197 -0.0002 -0.0029 -0.0023 ( 49.65%) -0.7046* C 4 s( 29.05%)p 2.44( 70.82%)d 0.00( 0.13%) 0.0003 0.5385 -0.0234 0.0019 -0.0005 0.0950 -0.0074 0.0009 0.0046 -0.7487 0.0200 0.0097 0.0035 0.3714 -0.0058 -0.0041 0.0011 0.0013 -0.0024 -0.0016 0.0004 -0.0275 -0.0015 -0.0214 -0.0030 -0.0095 0.0007 195. (0.02040) BD*( 1) C 3 - H 11 ( 38.79%) 0.6228* C 3 s( 27.37%)p 2.65( 72.53%)d 0.00( 0.10%) 0.0003 -0.5229 -0.0139 -0.0071 0.0012 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8515 -0.0116 -0.0079 -0.0007 0.0005 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0065 0.0007 -0.0295 -0.0061 ( 61.21%) -0.7823* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0036 0.0001 -0.0000 -0.0000 0.0230 196. (0.00721) BD*( 1) C 4 - C 5 ( 45.68%) 0.6758* C 4 s( 30.33%)p 2.30( 69.62%)d 0.00( 0.05%) -0.0000 -0.5504 0.0179 0.0015 -0.0006 -0.3899 0.0057 0.0052 0.0001 -0.6327 0.0084 0.0053 0.0028 -0.3784 -0.0222 0.0067 0.0008 -0.0066 -0.0034 -0.0140 0.0009 -0.0153 -0.0026 0.0042 0.0002 -0.0019 0.0031 ( 54.32%) -0.7370* C 5 s( 27.42%)p 2.64( 72.47%)d 0.00( 0.11%) -0.0004 -0.5232 -0.0204 0.0002 -0.0001 0.3888 -0.0114 -0.0069 0.0001 0.6562 -0.0068 -0.0164 -0.0034 0.3772 -0.0141 -0.0070 -0.0001 -0.0186 -0.0004 -0.0113 0.0003 -0.0194 0.0007 0.0132 -0.0013 0.0078 -0.0007 197. (0.01834) BD*( 1) C 4 - H 9 ( 37.05%) 0.6087* C 4 s( 23.96%)p 3.17( 75.94%)d 0.00( 0.10%) -0.0001 0.4891 0.0199 0.0003 0.0003 0.2026 0.0029 0.0008 0.0015 -0.0439 -0.0186 0.0024 0.0009 -0.8460 -0.0150 -0.0082 -0.0035 -0.0064 0.0006 -0.0048 -0.0025 0.0131 -0.0026 -0.0036 0.0045 0.0253 0.0055 ( 62.95%) -0.7934* H 9 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0024 0.0004 -0.0003 0.0022 0.0176 198. (0.01374) BD*( 1) C 4 - H 10 ( 36.31%) 0.6026* C 4 s( 16.80%)p 4.94( 83.01%)d 0.01( 0.19%) -0.0003 0.4092 0.0223 -0.0001 -0.0006 -0.8916 -0.0078 -0.0061 -0.0006 0.1861 -0.0131 -0.0005 0.0013 0.0132 0.0131 0.0008 -0.0001 0.0093 -0.0055 -0.0160 0.0037 -0.0038 0.0030 0.0342 0.0001 -0.0178 0.0008 ( 63.69%) -0.7980* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0019 -0.0002 0.0201 -0.0050 0.0027 199. (0.00363) BD*( 1) C 5 - H 6 ( 38.10%) 0.6172* C 5 s( 24.17%)p 3.13( 75.72%)d 0.00( 0.10%) 0.0001 -0.4917 0.0021 -0.0012 -0.0000 0.2346 0.0113 0.0014 0.0008 -0.7475 0.0009 -0.0060 -0.0004 0.3782 0.0140 0.0020 0.0003 0.0140 0.0012 -0.0127 0.0039 0.0211 0.0014 0.0144 0.0014 0.0023 0.0020 ( 61.90%) -0.7868* H 6 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0000 -0.0003 -0.0025 0.0152 -0.0056 200. (0.00477) BD*( 1) C 5 - H 7 ( 38.98%) 0.6243* C 5 s( 24.35%)p 3.10( 75.54%)d 0.00( 0.11%) 0.0000 -0.4934 0.0065 0.0012 0.0002 0.2129 0.0113 0.0005 0.0011 -0.0346 0.0201 -0.0008 -0.0005 -0.8416 -0.0001 -0.0019 0.0000 -0.0052 0.0047 0.0174 -0.0010 0.0048 -0.0029 -0.0014 -0.0004 -0.0262 -0.0030 ( 61.02%) -0.7812* H 7 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0007 -0.0002 -0.0028 0.0044 0.0167 201. (0.00562) BD*( 1) C 5 - H 8 ( 38.63%) 0.6215* C 5 s( 24.06%)p 3.15( 75.83%)d 0.00( 0.11%) 0.0001 -0.4905 0.0073 -0.0003 -0.0001 -0.8640 -0.0009 -0.0042 -0.0014 0.0843 0.0190 0.0022 0.0008 0.0655 0.0078 0.0002 0.0004 0.0117 -0.0025 0.0062 0.0001 -0.0045 0.0032 -0.0249 -0.0024 0.0170 -0.0006 ( 61.37%) -0.7834* H 8 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0006 -0.0002 0.0163 0.0015 0.0001 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 2 117.2 59.7 116.0 59.5 1.3 61.5 238.4 1.7 3. BD ( 1) C 1 - H 15 14.4 348.7 15.0 356.0 2.0 -- -- -- 4. BD ( 1) C 1 - H 16 94.5 174.8 94.8 173.0 1.8 -- -- -- 5. BD ( 1) C 2 - C 3 63.1 90.0 63.3 97.4 6.6 118.4 263.1 6.3 6. BD ( 1) C 2 - H 12 86.5 352.1 88.3 349.1 3.5 -- -- -- 7. BD ( 1) C 2 - H 13 169.1 159.7 166.1 164.1 3.1 -- -- -- 8. BD ( 1) C 3 - C 4 116.9 90.0 118.4 83.1 6.3 63.3 277.4 6.6 10. BD ( 1) C 4 - C 5 62.8 59.7 61.5 58.4 1.7 116.0 239.5 1.3 11. BD ( 1) C 4 - H 9 169.1 339.7 166.1 344.1 3.1 -- -- -- 12. BD ( 1) C 4 - H 10 86.5 172.1 88.3 169.1 3.5 -- -- -- 14. BD ( 1) C 5 - H 7 14.4 168.7 15.0 176.0 2.0 -- -- -- 15. BD ( 1) C 5 - H 8 94.5 354.8 94.8 353.0 1.8 -- -- -- 21. LP*( 1) C 3 -- -- 90.0 352.1 -- -- -- -- 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 / 21. LP*( 1) C 3 1.08 0.45 0.022 1. BD ( 1) C 1 - C 2 / 66. RY*( 1) C 3 1.07 1.60 0.037 1. BD ( 1) C 1 - C 2 /191. BD*( 1) C 2 - C 3 1.18 1.06 0.032 1. BD ( 1) C 1 - C 2 /192. BD*( 1) C 2 - H 12 0.83 0.92 0.025 1. BD ( 1) C 1 - C 2 /193. BD*( 1) C 2 - H 13 0.54 1.00 0.021 1. BD ( 1) C 1 - C 2 /194. BD*( 1) C 3 - C 4 2.76 1.06 0.048 2. BD ( 1) C 1 - H 14 /191. BD*( 1) C 2 - C 3 3.77 0.92 0.053 3. BD ( 1) C 1 - H 15 /193. BD*( 1) C 2 - H 13 3.17 0.87 0.047 4. BD ( 1) C 1 - H 16 /192. BD*( 1) C 2 - H 12 2.95 0.79 0.043 5. BD ( 1) C 2 - C 3 / 22. RY*( 1) C 1 1.09 1.49 0.036 5. BD ( 1) C 2 - C 3 / 88. RY*( 1) C 4 1.94 1.61 0.050 5. BD ( 1) C 2 - C 3 /187. BD*( 1) C 1 - C 2 1.19 1.11 0.032 5. BD ( 1) C 2 - C 3 /188. BD*( 1) C 1 - H 14 0.68 1.17 0.025 5. BD ( 1) C 2 - C 3 /193. BD*( 1) C 2 - H 13 0.61 1.12 0.023 5. BD ( 1) C 2 - C 3 /194. BD*( 1) C 3 - C 4 0.82 1.18 0.028 5. BD ( 1) C 2 - C 3 /196. BD*( 1) C 4 - C 5 1.78 1.11 0.040 6. BD ( 1) C 2 - H 12 / 21. LP*( 1) C 3 37.24 0.33 0.105 6. BD ( 1) C 2 - H 12 / 23. RY*( 2) C 1 0.68 1.42 0.029 6. BD ( 1) C 2 - H 12 /190. BD*( 1) C 1 - H 16 2.29 0.92 0.043 6. BD ( 1) C 2 - H 12 /192. BD*( 1) C 2 - H 12 0.72 0.80 0.022 6. BD ( 1) C 2 - H 12 /194. BD*( 1) C 3 - C 4 0.51 0.93 0.020 7. BD ( 1) C 2 - H 13 / 21. LP*( 1) C 3 0.91 0.36 0.018 7. BD ( 1) C 2 - H 13 / 67. RY*( 2) C 3 0.69 1.31 0.027 7. BD ( 1) C 2 - H 13 /189. BD*( 1) C 1 - H 15 1.87 0.94 0.038 7. BD ( 1) C 2 - H 13 /195. BD*( 1) C 3 - H 11 4.14 0.91 0.055 8. BD ( 1) C 3 - C 4 / 44. RY*( 1) C 2 1.94 1.61 0.050 8. BD ( 1) C 3 - C 4 /110. RY*( 1) C 5 1.09 1.49 0.036 8. BD ( 1) C 3 - C 4 /187. BD*( 1) C 1 - C 2 1.78 1.11 0.040 8. BD ( 1) C 3 - C 4 /191. BD*( 1) C 2 - C 3 0.82 1.18 0.028 8. BD ( 1) C 3 - C 4 /196. BD*( 1) C 4 - C 5 1.19 1.11 0.032 8. BD ( 1) C 3 - C 4 /197. BD*( 1) C 4 - H 9 0.61 1.12 0.023 8. BD ( 1) C 3 - C 4 /199. BD*( 1) C 5 - H 6 0.68 1.17 0.025 9. BD ( 1) C 3 - H 11 / 44. RY*( 1) C 2 2.31 1.46 0.052 9. BD ( 1) C 3 - H 11 / 88. RY*( 1) C 4 2.31 1.46 0.052 9. BD ( 1) C 3 - H 11 /193. BD*( 1) C 2 - H 13 3.19 0.96 0.049 9. BD ( 1) C 3 - H 11 /197. BD*( 1) C 4 - H 9 3.19 0.96 0.049 10. BD ( 1) C 4 - C 5 / 21. LP*( 1) C 3 1.08 0.45 0.022 10. BD ( 1) C 4 - C 5 / 66. RY*( 1) C 3 1.07 1.60 0.037 10. BD ( 1) C 4 - C 5 /191. BD*( 1) C 2 - C 3 2.76 1.06 0.048 10. BD ( 1) C 4 - C 5 /194. BD*( 1) C 3 - C 4 1.18 1.06 0.032 10. BD ( 1) C 4 - C 5 /197. BD*( 1) C 4 - H 9 0.54 1.00 0.021 10. BD ( 1) C 4 - C 5 /198. BD*( 1) C 4 - H 10 0.83 0.92 0.025 11. BD ( 1) C 4 - H 9 / 21. LP*( 1) C 3 0.91 0.36 0.018 11. BD ( 1) C 4 - H 9 / 67. RY*( 2) C 3 0.69 1.31 0.027 11. BD ( 1) C 4 - H 9 /195. BD*( 1) C 3 - H 11 4.14 0.91 0.055 11. BD ( 1) C 4 - H 9 /200. BD*( 1) C 5 - H 7 1.87 0.94 0.038 12. BD ( 1) C 4 - H 10 / 21. LP*( 1) C 3 37.24 0.33 0.105 12. BD ( 1) C 4 - H 10 /111. RY*( 2) C 5 0.68 1.42 0.029 12. BD ( 1) C 4 - H 10 /191. BD*( 1) C 2 - C 3 0.51 0.93 0.020 12. BD ( 1) C 4 - H 10 /198. BD*( 1) C 4 - H 10 0.72 0.80 0.022 12. BD ( 1) C 4 - H 10 /201. BD*( 1) C 5 - H 8 2.29 0.92 0.043 13. BD ( 1) C 5 - H 6 /194. BD*( 1) C 3 - C 4 3.77 0.92 0.053 14. BD ( 1) C 5 - H 7 /197. BD*( 1) C 4 - H 9 3.17 0.87 0.047 15. BD ( 1) C 5 - H 8 /198. BD*( 1) C 4 - H 10 2.95 0.79 0.043 16. CR ( 1) C 1 /172. RY*( 1) H 14 0.56 11.25 0.071 16. CR ( 1) C 1 /182. RY*( 1) H 16 0.51 11.04 0.067 17. CR ( 1) C 2 / 67. RY*( 2) C 3 1.24 10.86 0.104 17. CR ( 1) C 2 /194. BD*( 1) C 3 - C 4 0.60 10.51 0.071 18. CR ( 1) C 3 / 45. RY*( 2) C 2 0.82 11.35 0.086 18. CR ( 1) C 3 / 89. RY*( 2) C 4 0.82 11.35 0.086 18. CR ( 1) C 3 /157. RY*( 1) H 11 0.52 11.31 0.068 19. CR ( 1) C 4 / 67. RY*( 2) C 3 1.24 10.86 0.104 19. CR ( 1) C 4 /191. BD*( 1) C 2 - C 3 0.60 10.51 0.071 20. CR ( 1) C 5 /132. RY*( 1) H 6 0.56 11.25 0.071 20. CR ( 1) C 5 /142. RY*( 1) H 8 0.51 11.04 0.067 21. LP*( 1) C 3 / 70. RY*( 5) C 3 0.64 1.05 0.050 21. LP*( 1) C 3 /187. BD*( 1) C 1 - C 2 0.68 0.53 0.037 21. LP*( 1) C 3 /192. BD*( 1) C 2 - H 12 1.97 0.47 0.058 21. LP*( 1) C 3 /196. BD*( 1) C 4 - C 5 0.68 0.53 0.037 21. LP*( 1) C 3 /198. BD*( 1) C 4 - H 10 1.97 0.47 0.058 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H11) 1. BD ( 1) C 1 - C 2 1.96886 -0.80846 194(v),21(v),191(g),66(v) 192(g),193(g) 2. BD ( 1) C 1 - H 14 1.98560 -0.66729 191(v) 3. BD ( 1) C 1 - H 15 1.98789 -0.67469 193(v) 4. BD ( 1) C 1 - H 16 1.98176 -0.67006 192(v) 5. BD ( 1) C 2 - C 3 1.98673 -0.92650 88(v),196(v),187(g),22(v) 194(g),188(v),193(g),21(g) 6. BD ( 1) C 2 - H 12 1.81783 -0.68237 21(v),190(v),192(g),23(v) 194(v) 7. BD ( 1) C 2 - H 13 1.96628 -0.71011 195(v),189(v),21(v),67(v) 8. BD ( 1) C 3 - C 4 1.98673 -0.92650 44(v),187(v),196(g),110(v) 191(g),199(v),197(g),21(g) 9. BD ( 1) C 3 - H 11 1.97639 -0.76843 193(v),197(v),44(v),88(v) 10. BD ( 1) C 4 - C 5 1.96886 -0.80846 191(v),21(v),194(g),66(v) 198(g),197(g) 11. BD ( 1) C 4 - H 9 1.96628 -0.71011 195(v),200(v),21(v),67(v) 12. BD ( 1) C 4 - H 10 1.81783 -0.68237 21(v),201(v),198(g),111(v) 191(v) 13. BD ( 1) C 5 - H 6 1.98560 -0.66729 194(v) 14. BD ( 1) C 5 - H 7 1.98789 -0.67469 197(v) 15. BD ( 1) C 5 - H 8 1.98176 -0.67006 198(v) 16. CR ( 1) C 1 1.99933 -10.20358 172(v),182(v) 17. CR ( 1) C 2 1.99916 -10.25531 67(v),194(v) 18. CR ( 1) C 3 1.99919 -10.34268 45(v),89(v),157(v) 19. CR ( 1) C 4 1.99916 -10.25531 67(v),191(v) 20. CR ( 1) C 5 1.99933 -10.20358 132(v),142(v) 21. LP*( 1) C 3 0.42502 -0.35440 192(v),198(v),187(v),196(v) 70(g) 22. RY*( 1) C 1 0.00277 0.56352 23. RY*( 2) C 1 0.00114 0.73521 24. RY*( 3) C 1 0.00047 1.37705 25. RY*( 4) C 1 0.00026 0.67320 26. RY*( 5) C 1 0.00016 1.04657 27. RY*( 6) C 1 0.00001 2.73737 28. RY*( 7) C 1 0.00001 0.45252 29. RY*( 8) C 1 0.00001 0.19468 30. RY*( 9) C 1 0.00001 1.83177 31. RY*( 10) C 1 0.00001 0.54218 32. RY*( 11) C 1 0.00000 22.20039 33. RY*( 12) C 1 0.00000 2.09238 34. RY*( 13) C 1 0.00000 2.40709 35. RY*( 14) C 1 0.00001 2.68142 36. RY*( 15) C 1 0.00000 1.34049 37. RY*( 16) C 1 0.00000 2.64034 38. RY*( 17) C 1 0.00001 1.39006 39. RY*( 18) C 1 0.00000 2.92914 40. RY*( 19) C 1 0.00001 1.52511 41. RY*( 20) C 1 0.00000 2.78363 42. RY*( 21) C 1 0.00000 1.59406 43. RY*( 22) C 1 0.00000 2.77922 44. RY*( 1) C 2 0.00630 0.68814 45. RY*( 2) C 2 0.00126 1.01224 46. RY*( 3) C 2 0.00075 1.18169 47. RY*( 4) C 2 0.00065 1.55104 48. RY*( 5) C 2 0.00048 1.31296 49. RY*( 6) C 2 0.00040 0.72442 50. RY*( 7) C 2 0.00013 2.06817 51. RY*( 8) C 2 0.00009 1.37076 52. RY*( 9) C 2 0.00009 1.11119 53. RY*( 10) C 2 0.00005 1.39584 54. RY*( 11) C 2 0.00000 0.66640 55. RY*( 12) C 2 0.00000 2.03526 56. RY*( 13) C 2 0.00000 22.62444 57. RY*( 14) C 2 0.00001 2.41237 58. RY*( 15) C 2 0.00000 1.30150 59. RY*( 16) C 2 0.00000 2.85425 60. RY*( 17) C 2 0.00000 1.52709 61. RY*( 18) C 2 0.00001 2.10990 62. RY*( 19) C 2 0.00000 2.48785 63. RY*( 20) C 2 0.00000 2.45652 64. RY*( 21) C 2 0.00000 1.62113 65. RY*( 22) C 2 0.00000 2.67287 66. RY*( 1) C 3 0.00383 0.78684 67. RY*( 2) C 3 0.00240 0.60370 68. RY*( 3) C 3 0.00157 1.04710 69. RY*( 4) C 3 0.00101 1.17868 70. RY*( 5) C 3 0.00065 0.69778 71. RY*( 6) C 3 0.00039 1.28466 72. RY*( 7) C 3 0.00025 1.54338 73. RY*( 8) C 3 0.00014 1.51182 74. RY*( 9) C 3 0.00014 1.50518 75. RY*( 10) C 3 0.00008 0.48782 76. RY*( 11) C 3 0.00006 1.17629 77. RY*( 12) C 3 0.00002 2.13871 78. RY*( 13) C 3 0.00000 2.27444 79. RY*( 14) C 3 0.00001 2.46215 80. RY*( 15) C 3 0.00000 1.19437 81. RY*( 16) C 3 0.00000 2.58385 82. RY*( 17) C 3 0.00000 21.70383 83. RY*( 18) C 3 0.00000 2.60382 84. RY*( 19) C 3 0.00000 1.46517 85. RY*( 20) C 3 0.00000 3.20778 86. RY*( 21) C 3 0.00000 2.55671 87. RY*( 22) C 3 0.00001 2.67611 88. RY*( 1) C 4 0.00630 0.68814 89. RY*( 2) C 4 0.00126 1.01224 90. RY*( 3) C 4 0.00075 1.18169 91. RY*( 4) C 4 0.00065 1.55104 92. RY*( 5) C 4 0.00048 1.31296 93. RY*( 6) C 4 0.00040 0.72442 94. RY*( 7) C 4 0.00013 2.06817 95. RY*( 8) C 4 0.00009 1.37076 96. RY*( 9) C 4 0.00009 1.11119 97. RY*( 10) C 4 0.00005 1.39584 98. RY*( 11) C 4 0.00000 0.66640 99. RY*( 12) C 4 0.00000 2.03526 100. RY*( 13) C 4 0.00000 22.62444 101. RY*( 14) C 4 0.00001 2.41237 102. RY*( 15) C 4 0.00000 1.30150 103. RY*( 16) C 4 0.00000 2.85425 104. RY*( 17) C 4 0.00000 1.52709 105. RY*( 18) C 4 0.00001 2.10990 106. RY*( 19) C 4 0.00000 2.48785 107. RY*( 20) C 4 0.00000 2.45652 108. RY*( 21) C 4 0.00000 1.62113 109. RY*( 22) C 4 0.00000 2.67287 110. RY*( 1) C 5 0.00277 0.56352 111. RY*( 2) C 5 0.00114 0.73521 112. RY*( 3) C 5 0.00047 1.37705 113. RY*( 4) C 5 0.00026 0.67320 114. RY*( 5) C 5 0.00016 1.04657 115. RY*( 6) C 5 0.00001 2.73737 116. RY*( 7) C 5 0.00001 0.45252 117. RY*( 8) C 5 0.00001 0.19468 118. RY*( 9) C 5 0.00001 1.83177 119. RY*( 10) C 5 0.00001 0.54218 120. RY*( 11) C 5 0.00000 22.20039 121. RY*( 12) C 5 0.00000 2.09238 122. RY*( 13) C 5 0.00000 2.40709 123. RY*( 14) C 5 0.00001 2.68142 124. RY*( 15) C 5 0.00000 1.34049 125. RY*( 16) C 5 0.00000 2.64034 126. RY*( 17) C 5 0.00001 1.39006 127. RY*( 18) C 5 0.00000 2.92914 128. RY*( 19) C 5 0.00001 1.52511 129. RY*( 20) C 5 0.00000 2.78363 130. RY*( 21) C 5 0.00000 1.59406 131. RY*( 22) C 5 0.00000 2.77922 132. RY*( 1) H 6 0.00027 1.04808 133. RY*( 2) H 6 0.00013 1.85354 134. RY*( 3) H 6 0.00011 1.78100 135. RY*( 4) H 6 0.00005 1.98112 136. RY*( 5) H 6 0.00001 2.15571 137. RY*( 1) H 7 0.00051 0.71972 138. RY*( 2) H 7 0.00014 1.87046 139. RY*( 3) H 7 0.00012 1.80280 140. RY*( 4) H 7 0.00006 1.98536 141. RY*( 5) H 7 0.00003 2.41619 142. RY*( 1) H 8 0.00044 0.83207 143. RY*( 2) H 8 0.00015 1.85510 144. RY*( 3) H 8 0.00012 1.80452 145. RY*( 4) H 8 0.00005 1.96357 146. RY*( 5) H 8 0.00002 2.35897 147. RY*( 1) H 9 0.00103 0.68188 148. RY*( 2) H 9 0.00013 1.90189 149. RY*( 3) H 9 0.00010 2.06162 150. RY*( 4) H 9 0.00007 2.18220 151. RY*( 5) H 9 0.00005 2.27455 152. RY*( 1) H 10 0.00129 0.72917 153. RY*( 2) H 10 0.00022 1.89903 154. RY*( 3) H 10 0.00013 1.84497 155. RY*( 4) H 10 0.00005 1.92054 156. RY*( 5) H 10 0.00004 2.36459 157. RY*( 1) H 11 0.00091 0.97091 158. RY*( 2) H 11 0.00012 2.13804 159. RY*( 3) H 11 0.00009 2.06684 160. RY*( 4) H 11 0.00004 1.82188 161. RY*( 5) H 11 0.00005 2.00324 162. RY*( 1) H 12 0.00129 0.72917 163. RY*( 2) H 12 0.00022 1.89903 164. RY*( 3) H 12 0.00013 1.84497 165. RY*( 4) H 12 0.00005 1.92054 166. RY*( 5) H 12 0.00004 2.36459 167. RY*( 1) H 13 0.00103 0.68188 168. RY*( 2) H 13 0.00013 1.90189 169. RY*( 3) H 13 0.00010 2.06162 170. RY*( 4) H 13 0.00007 2.18220 171. RY*( 5) H 13 0.00005 2.27455 172. RY*( 1) H 14 0.00027 1.04808 173. RY*( 2) H 14 0.00013 1.85354 174. RY*( 3) H 14 0.00011 1.78100 175. RY*( 4) H 14 0.00005 1.98112 176. RY*( 5) H 14 0.00001 2.15571 177. RY*( 1) H 15 0.00051 0.71972 178. RY*( 2) H 15 0.00014 1.87046 179. RY*( 3) H 15 0.00012 1.80280 180. RY*( 4) H 15 0.00006 1.98536 181. RY*( 5) H 15 0.00003 2.41619 182. RY*( 1) H 16 0.00044 0.83207 183. RY*( 2) H 16 0.00015 1.85510 184. RY*( 3) H 16 0.00012 1.80452 185. RY*( 4) H 16 0.00005 1.96357 186. RY*( 5) H 16 0.00002 2.35897 187. BD*( 1) C 1 - C 2 0.00721 0.18009 188. BD*( 1) C 1 - H 14 0.00363 0.24331 189. BD*( 1) C 1 - H 15 0.00477 0.23284 190. BD*( 1) C 1 - H 16 0.00562 0.23432 191. BD*( 1) C 2 - C 3 0.01643 0.25228 192. BD*( 1) C 2 - H 12 0.01374 0.11596 193. BD*( 1) C 2 - H 13 0.01834 0.19369 194. BD*( 1) C 3 - C 4 0.01643 0.25228 195. BD*( 1) C 3 - H 11 0.02040 0.19919 196. BD*( 1) C 4 - C 5 0.00721 0.18009 197. BD*( 1) C 4 - H 9 0.01834 0.19369 198. BD*( 1) C 4 - H 10 0.01374 0.11596 199. BD*( 1) C 5 - H 6 0.00363 0.24331 200. BD*( 1) C 5 - H 7 0.00477 0.23284 201. BD*( 1) C 5 - H 8 0.00562 0.23432 ------------------------------- Total Lewis 39.36248 ( 98.4062%) Valence non-Lewis 0.58489 ( 1.4622%) Rydberg non-Lewis 0.05263 ( 0.1316%) ------------------------------- Total unit 1 40.00000 (100.0000%) Charge unit 1 1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-311+G(2d,p)\C5H11(1+)\ESSELMAN\22-Aug -2025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C5H11(+ 1) 3-pentyl carbocation C2\\1,1\C\C,1,1.533639786\C,2,1.436785832,1,11 8.4908255\C,3,1.436785832,2,126.1482418,1,-149.2811248,0\C,4,1.5336397 86,3,118.4908255,2,-149.2811248,0\H,5,1.088558162,4,109.6513206,3,-165 .7613198,0\H,5,1.090584836,4,111.7922704,3,-45.49728305,0\H,5,1.090477 273,4,109.930555,3,75.44440753,0\H,4,1.092677507,3,112.7107659,2,-11.0 9274729,0\H,4,1.127640664,3,95.41639798,2,96.76917552,0\H,3,1.09337300 2,2,116.9258791,1,30.71887521,0\H,2,1.127640664,1,108.0684455,3,106.86 02191,0\H,2,1.092677507,1,114.8420032,3,-137.3357845,0\H,1,1.088558162 ,2,109.6513206,3,-165.7613198,0\H,1,1.090584836,2,111.7922704,3,-45.49 728305,0\H,1,1.090477273,2,109.930555,3,75.44440753,0\\Version=ES64L-G 16RevC.01\State=1-A\HF=-196.9080382\RMSD=4.937e-09\Dipole=-0.0339874,- 0.0202711,0.0203691\Quadrupole=0.0548392,-2.7951905,2.7403513,-0.63990 51,3.9537801,-1.1660764\PG=C02 [C2(C1H1),X(C4H10)]\\@ The archive entry for this job was punched. THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE Job cpu time: 0 days 0 hours 2 minutes 23.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.3 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Aug 22 12:55:16 2025.