Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/147377/Gau-2859471.inp" -scrdir="/scratch/webmo-1704971/147377/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2859472. 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 12-Sep-2024 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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; ---------------- staggered gauche ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 C 3 B8 2 A7 1 D6 0 H 9 B9 3 A8 2 D7 0 H 9 B10 3 A9 2 D8 0 C 9 B11 3 A10 2 D9 0 H 12 B12 9 A11 3 D10 0 H 12 B13 9 A12 3 D11 0 H 12 B14 9 A13 3 D12 0 Br 2 B15 1 A14 3 D13 0 H 2 B16 1 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.52231 B2 1.53945 B3 1.53525 B4 1.09589 B5 1.09341 B6 1.09656 B7 1.10427 B8 1.54774 B9 1.09878 B10 1.09748 B11 1.53503 B12 1.09546 B13 1.0963 B14 1.09247 B15 2.01799 B16 1.09215 B17 1.09327 B18 1.09323 B19 1.09861 A1 115.84474 A2 112.17715 A3 110.50402 A4 111.49733 A5 110.94548 A6 102.01123 A7 116.71497 A8 106.38796 A9 108.98051 A10 117.74357 A11 111.65653 A12 109.81082 A13 112.10319 A14 107.76507 A15 110.04093 A16 110.76889 A17 111.85807 A18 109.52837 D1 -179.22941 D2 173.93399 D3 -65.3999 D4 54.36475 D5 -65.47929 D6 48.36246 D7 -166.05257 D8 -52.85764 D9 72.06076 D10 57.53038 D11 176.64492 D12 -62.99761 D13 127.511 D14 -123.15613 D15 173.32218 D16 -66.08972 D17 53.92277 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 1.522305 3 6 0 1.385476 0.000000 2.193406 4 6 0 1.287325 -0.019120 3.725399 5 1 0 2.282030 -0.127180 4.172456 6 1 0 0.833655 0.898665 4.109330 7 1 0 0.671709 -0.859287 4.068305 8 1 0 1.787707 -0.982684 1.890157 9 6 0 2.412110 1.033249 1.670029 10 1 0 3.389755 0.727665 2.067692 11 1 0 2.496248 0.932421 0.580434 12 6 0 2.183086 2.509653 2.022322 13 1 0 2.134586 2.663924 3.105775 14 1 0 3.012773 3.115843 1.640200 15 1 0 1.253728 2.894578 1.596143 16 35 0 -1.170187 1.524411 2.138023 17 1 0 -0.561153 -0.858966 1.896576 18 1 0 -1.015293 -0.118871 -0.387673 19 1 0 0.411238 0.927562 -0.407019 20 1 0 0.609730 -0.836847 -0.367237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522305 0.000000 3 C 2.594335 1.539454 0.000000 4 C 3.941595 2.551704 1.535253 0.000000 5 H 4.757439 3.499591 2.176379 1.095890 0.000000 6 H 4.288259 2.862739 2.186977 1.093411 1.775987 7 H 4.211968 2.769780 2.182449 1.096562 1.771994 8 H 2.781053 2.072891 1.104272 2.132358 2.486993 9 C 3.110446 2.628250 1.547741 2.568495 2.761459 10 H 4.036742 3.509613 2.135986 2.779549 2.527419 11 H 2.727191 2.826267 2.169079 3.501104 3.751168 12 C 3.892815 3.363665 2.638903 3.177665 3.403786 13 H 4.615061 3.763021 2.913774 2.881061 2.991623 14 H 4.634171 4.335802 3.558456 4.141644 4.178936 15 H 3.535263 3.155292 2.958489 3.608946 4.101928 16 Br 2.874771 2.017988 2.976291 3.307811 4.334105 17 H 2.156320 1.092151 2.148323 2.732545 3.714677 18 H 1.093271 2.166326 3.527009 4.714803 5.627361 19 H 1.093231 2.179858 2.927750 4.329043 5.058057 20 H 1.098612 2.154635 2.803388 4.228177 4.889686 6 7 8 9 10 6 H 0.000000 7 H 1.765872 0.000000 8 H 3.061767 2.450512 0.000000 9 C 2.908577 3.516022 2.121867 0.000000 10 H 3.275847 3.729430 2.350185 1.098776 0.000000 11 H 3.901084 4.324859 2.425908 1.097480 1.747059 12 C 2.961731 4.221382 3.517131 1.535035 2.152578 13 H 2.411573 3.934398 3.859508 2.190317 2.530250 14 H 3.970017 5.213246 4.284996 2.167691 2.455251 15 H 3.236701 4.532310 3.924886 2.193594 3.079039 16 Br 2.879755 3.577791 3.885370 3.645972 4.629560 17 H 3.151354 2.497270 2.352124 3.531584 4.261027 18 H 4.967597 4.821818 3.713690 4.160362 5.113697 19 H 4.536152 4.825889 3.289487 2.885964 3.877592 20 H 4.806432 4.436032 2.550436 3.300952 4.013118 11 12 13 14 15 11 H 0.000000 12 C 2.159808 0.000000 13 H 3.083221 1.095456 0.000000 14 H 2.481377 1.096295 1.767301 0.000000 15 H 2.534873 1.092475 1.762981 1.773454 0.000000 16 Br 4.027317 3.496931 3.627197 4.503070 2.836609 17 H 3.780079 4.346752 4.597817 5.351428 4.180089 18 H 3.791223 4.790287 5.465334 5.549862 4.262025 19 H 2.307023 3.397669 4.280725 3.968333 2.931143 20 H 2.754513 4.402784 5.161628 5.042636 4.265340 16 17 18 19 20 16 Br 0.000000 17 H 2.471782 0.000000 18 H 3.017203 2.443722 0.000000 19 H 3.055221 3.073073 1.769290 0.000000 20 H 3.875561 2.548785 1.776685 1.775985 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.322693 2.154589 -0.412083 2 6 0 0.167374 0.963961 0.523701 3 6 0 -1.270141 0.450707 0.723803 4 6 0 -1.331656 -0.736410 1.695386 5 1 0 -2.372577 -1.010386 1.901287 6 1 0 -0.817211 -1.612341 1.290863 7 1 0 -0.854747 -0.486289 2.650607 8 1 0 -1.749437 1.303540 1.236022 9 6 0 -2.112620 0.224883 -0.554765 10 1 0 -3.154313 0.112467 -0.223786 11 1 0 -2.096162 1.140607 -1.159446 12 6 0 -1.752820 -0.972477 -1.445386 13 1 0 -1.797734 -1.916398 -0.891293 14 1 0 -2.464111 -1.044345 -2.276508 15 1 0 -0.746827 -0.886788 -1.862683 16 35 0 1.435807 -0.477241 -0.097823 17 1 0 0.585107 1.201720 1.504396 18 1 0 1.351856 2.523340 -0.402747 19 1 0 0.064310 1.898444 -1.442996 20 1 0 -0.338376 2.968344 -0.083849 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0865068 1.1653334 1.0843444 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 8 1.00 0.000000000000 0.5743000000D+06 0.2106827531D-03 0.8907000000D+05 0.1612717209D-02 0.2021000000D+05 0.8360109593D-02 0.5736000000D+04 0.3402755882D-01 0.1899000000D+04 0.1085150006D+00 0.6987000000D+03 0.2673969444D+00 0.2778000000D+03 0.4295672215D+00 0.1152000000D+03 0.2869931170D+00 S 2 1.00 0.000000000000 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 S 1 1.00 0.000000000000 0.4771000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2077000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.4211000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1610000000D+00 0.1000000000D+01 P 6 1.00 0.000000000000 0.4406000000D+04 0.1395526229D-02 0.1042000000D+04 0.1237482833D-01 0.3321000000D+03 0.6101752413D-01 0.1219000000D+03 0.2267755466D+00 0.4924000000D+02 0.4059758745D+00 0.2116000000D+02 0.4506923223D+00 P 3 1.00 0.000000000000 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 P 1 1.00 0.000000000000 0.4650000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1427000000D+00 0.1000000000D+01 D 5 1.00 0.000000000000 0.1084000000D+03 0.2158793714D-01 0.3071000000D+02 0.1341760360D+00 0.1066000000D+02 0.3678706466D+00 0.3851000000D+01 0.4918952062D+00 0.1317000000D+01 0.2683219787D+00 D 1 1.00 0.000000000000 0.3380000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 543.2086965873 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 7.34D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.18956145 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.88594 -61.84783 -56.36768 -56.36419 -56.36415 Alpha occ. eigenvalues -- -10.24616 -10.20279 -10.19028 -10.18462 -10.17530 Alpha occ. eigenvalues -- -10.16787 -8.55808 -6.51100 -6.49922 -6.49917 Alpha occ. eigenvalues -- -2.62671 -2.62344 -2.62339 -2.61400 -2.61400 Alpha occ. eigenvalues -- -0.83642 -0.77130 -0.72404 -0.71939 -0.64783 Alpha occ. eigenvalues -- -0.61544 -0.53862 -0.48127 -0.46182 -0.43660 Alpha occ. eigenvalues -- -0.42727 -0.41572 -0.38429 -0.38315 -0.37672 Alpha occ. eigenvalues -- -0.35337 -0.34886 -0.33203 -0.32244 -0.31558 Alpha occ. eigenvalues -- -0.26360 -0.25946 Alpha virt. eigenvalues -- 0.00465 0.06925 0.11447 0.11907 0.13109 Alpha virt. eigenvalues -- 0.14867 0.15342 0.15604 0.16145 0.17498 Alpha virt. eigenvalues -- 0.18592 0.19332 0.20980 0.21455 0.21898 Alpha virt. eigenvalues -- 0.22974 0.23308 0.25383 0.28573 0.33422 Alpha virt. eigenvalues -- 0.42435 0.43150 0.45883 0.47322 0.47853 Alpha virt. eigenvalues -- 0.51016 0.51318 0.51941 0.53336 0.55680 Alpha virt. eigenvalues -- 0.56534 0.58779 0.62713 0.63282 0.66286 Alpha virt. eigenvalues -- 0.67652 0.70341 0.71420 0.75005 0.75504 Alpha virt. eigenvalues -- 0.79318 0.80919 0.82900 0.85177 0.87656 Alpha virt. eigenvalues -- 0.89062 0.89470 0.90163 0.91195 0.91299 Alpha virt. eigenvalues -- 0.92711 0.95175 0.95739 0.99174 1.00646 Alpha virt. eigenvalues -- 1.00800 1.01922 1.04176 1.06969 1.09747 Alpha virt. eigenvalues -- 1.23002 1.39304 1.42182 1.46580 1.49141 Alpha virt. eigenvalues -- 1.59392 1.62669 1.64673 1.70602 1.71502 Alpha virt. eigenvalues -- 1.74892 1.76479 1.85591 1.89471 1.89930 Alpha virt. eigenvalues -- 1.95219 1.98733 2.01360 2.04483 2.07102 Alpha virt. eigenvalues -- 2.09757 2.12480 2.17830 2.21886 2.29927 Alpha virt. eigenvalues -- 2.30573 2.33035 2.33716 2.35029 2.37735 Alpha virt. eigenvalues -- 2.46822 2.54970 2.57963 2.68244 2.74765 Alpha virt. eigenvalues -- 2.75013 4.08776 4.20159 4.27048 4.36868 Alpha virt. eigenvalues -- 4.46957 4.58461 8.69604 74.06969 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.88594 -61.84783 -56.36768 -56.36419 -56.36415 1 1 C 1S -0.00000 -0.00003 0.00021 0.00003 -0.00012 2 2S -0.00010 -0.00088 0.00097 0.00027 -0.00061 3 2PX -0.00001 -0.00011 0.00015 0.00005 -0.00017 4 2PY 0.00002 0.00014 -0.00027 -0.00002 0.00018 5 2PZ 0.00003 0.00025 -0.00017 -0.00005 0.00008 6 3S 0.00015 0.00134 -0.00558 -0.00141 0.00259 7 3PX 0.00017 0.00146 -0.00131 -0.00000 0.00117 8 3PY -0.00059 -0.00510 0.00423 0.00134 -0.00240 9 3PZ 0.00003 0.00024 0.00030 -0.00039 0.00012 10 4XX 0.00002 0.00018 0.00040 -0.00005 -0.00021 11 4YY 0.00008 0.00071 -0.00004 -0.00006 0.00007 12 4ZZ 0.00003 0.00027 0.00042 0.00004 -0.00015 13 4XY -0.00002 -0.00014 0.00008 0.00000 -0.00000 14 4XZ 0.00001 0.00010 -0.00016 -0.00002 0.00009 15 4YZ -0.00002 -0.00015 0.00001 0.00012 -0.00009 16 2 C 1S 0.00001 0.00011 -0.00044 -0.00012 0.00001 17 2S 0.00014 0.00120 -0.00257 -0.00053 0.00009 18 2PX -0.00015 -0.00126 -0.00028 0.00003 0.00014 19 2PY 0.00014 0.00124 0.00039 -0.00012 -0.00003 20 2PZ 0.00007 0.00062 0.00015 0.00004 -0.00024 21 3S -0.00000 -0.00003 0.00884 0.00379 -0.00102 22 3PX 0.00015 0.00132 0.00014 -0.00016 -0.00094 23 3PY -0.00041 -0.00354 -0.00069 0.00036 -0.00060 24 3PZ 0.00011 0.00100 -0.00244 -0.00088 0.00163 25 4XX -0.00011 -0.00093 -0.00025 -0.00024 0.00005 26 4YY -0.00010 -0.00092 0.00004 -0.00008 -0.00008 27 4ZZ -0.00004 -0.00032 -0.00082 -0.00009 -0.00007 28 4XY 0.00008 0.00070 -0.00083 -0.00007 -0.00002 29 4XZ 0.00005 0.00044 -0.00053 -0.00009 0.00004 30 4YZ -0.00001 -0.00012 0.00037 -0.00004 0.00019 31 3 C 1S -0.00001 -0.00009 0.00029 -0.00007 -0.00006 32 2S -0.00012 -0.00100 0.00109 -0.00023 -0.00022 33 2PX 0.00005 0.00043 0.00014 -0.00013 -0.00008 34 2PY 0.00000 0.00003 -0.00045 0.00014 0.00006 35 2PZ 0.00002 0.00019 -0.00030 0.00004 0.00004 36 3S 0.00032 0.00287 -0.00686 0.00057 0.00146 37 3PX -0.00018 -0.00157 -0.00149 -0.00039 0.00007 38 3PY -0.00001 -0.00012 0.00258 -0.00114 -0.00140 39 3PZ -0.00058 -0.00504 0.00358 -0.00129 0.00018 40 4XX 0.00006 0.00053 0.00032 -0.00003 -0.00012 41 4YY -0.00000 -0.00003 0.00062 -0.00017 -0.00007 42 4ZZ 0.00001 0.00006 0.00047 -0.00016 -0.00004 43 4XY 0.00000 0.00001 -0.00000 0.00002 -0.00002 44 4XZ -0.00002 -0.00015 0.00006 -0.00000 0.00002 45 4YZ 0.00004 0.00030 0.00001 0.00006 -0.00005 46 4 C 1S -0.00000 -0.00004 0.00009 -0.00001 0.00007 47 2S -0.00006 -0.00048 0.00021 -0.00002 0.00028 48 2PX -0.00006 -0.00051 0.00041 -0.00029 0.00031 49 2PY -0.00004 -0.00031 0.00025 -0.00024 0.00007 50 2PZ -0.00000 -0.00002 -0.00018 0.00011 -0.00001 51 3S -0.00009 -0.00076 0.00031 -0.00152 -0.00141 52 3PX 0.00035 0.00305 -0.00150 0.00119 -0.00157 53 3PY 0.00046 0.00400 -0.00100 0.00172 -0.00113 54 3PZ 0.00003 0.00026 -0.00103 0.00011 0.00063 55 4XX 0.00001 0.00008 0.00025 -0.00011 0.00020 56 4YY 0.00001 0.00004 0.00010 0.00005 0.00008 57 4ZZ 0.00002 0.00017 0.00036 0.00001 0.00001 58 4XY 0.00001 0.00009 0.00004 0.00000 0.00001 59 4XZ -0.00002 -0.00017 -0.00006 -0.00001 0.00004 60 4YZ -0.00001 -0.00012 -0.00002 -0.00006 0.00004 61 5 H 1S 0.00004 0.00038 -0.00013 0.00023 -0.00014 62 2S 0.00026 0.00223 -0.00107 0.00105 -0.00084 63 6 H 1S -0.00007 -0.00061 0.00012 -0.00044 0.00042 64 2S 0.00059 0.00514 -0.00077 0.00264 -0.00082 65 7 H 1S -0.00006 -0.00048 0.00018 -0.00011 0.00025 66 2S -0.00011 -0.00096 0.00104 -0.00027 0.00028 67 8 H 1S 0.00001 0.00011 -0.00027 0.00012 0.00003 68 2S 0.00003 0.00027 -0.00079 0.00044 0.00026 69 9 C 1S 0.00000 0.00002 -0.00004 0.00005 0.00001 70 2S 0.00005 0.00041 -0.00041 0.00031 0.00011 71 2PX -0.00004 -0.00034 0.00037 -0.00006 -0.00009 72 2PY 0.00000 0.00002 0.00002 -0.00001 -0.00004 73 2PZ 0.00001 0.00005 0.00009 0.00004 0.00002 74 3S -0.00052 -0.00457 0.00435 -0.00245 -0.00074 75 3PX -0.00014 -0.00125 0.00084 -0.00086 0.00009 76 3PY 0.00009 0.00078 -0.00107 0.00097 0.00103 77 3PZ -0.00035 -0.00299 0.00124 -0.00081 -0.00046 78 4XX -0.00003 -0.00025 0.00018 -0.00005 -0.00007 79 4YY -0.00002 -0.00021 0.00006 0.00001 -0.00004 80 4ZZ -0.00001 -0.00004 -0.00001 0.00012 0.00002 81 4XY 0.00000 0.00002 -0.00010 0.00010 0.00004 82 4XZ -0.00001 -0.00012 0.00012 -0.00004 0.00001 83 4YZ 0.00000 0.00001 -0.00005 0.00002 0.00000 84 10 H 1S 0.00003 0.00026 -0.00015 0.00012 0.00010 85 2S 0.00003 0.00027 -0.00061 -0.00003 0.00017 86 11 H 1S 0.00002 0.00018 -0.00015 0.00003 -0.00002 87 2S -0.00016 -0.00140 0.00066 -0.00036 -0.00060 88 12 C 1S -0.00000 -0.00002 0.00002 -0.00004 0.00005 89 2S -0.00000 -0.00003 0.00004 -0.00008 0.00017 90 2PX -0.00005 -0.00045 0.00015 -0.00026 -0.00004 91 2PY 0.00000 0.00003 0.00005 0.00008 -0.00001 92 2PZ -0.00008 -0.00069 0.00012 -0.00034 -0.00023 93 3S -0.00033 -0.00285 -0.00038 -0.00005 -0.00188 94 3PX 0.00007 0.00056 0.00004 0.00043 -0.00072 95 3PY -0.00006 -0.00048 -0.00059 -0.00010 0.00014 96 3PZ 0.00057 0.00494 -0.00129 0.00242 0.00167 97 4XX -0.00001 -0.00012 0.00006 -0.00013 0.00003 98 4YY 0.00001 0.00011 0.00001 0.00001 0.00014 99 4ZZ -0.00002 -0.00016 0.00010 -0.00013 0.00009 100 4XY 0.00001 0.00009 -0.00002 0.00004 -0.00002 101 4XZ -0.00000 -0.00002 0.00011 -0.00010 -0.00005 102 4YZ 0.00000 0.00004 -0.00008 0.00001 0.00004 103 13 H 1S -0.00005 -0.00046 0.00004 -0.00026 -0.00007 104 2S -0.00014 -0.00119 0.00014 -0.00073 -0.00004 105 14 H 1S 0.00008 0.00065 -0.00013 0.00027 0.00020 106 2S 0.00025 0.00219 -0.00034 0.00105 0.00063 107 15 H 1S -0.00010 -0.00086 0.00032 -0.00055 -0.00040 108 2S 0.00076 0.00661 -0.00155 0.00250 0.00314 109 16 Br 1S 0.99481 -0.42145 0.00010 0.00011 0.00006 110 2S 0.03211 1.16690 -0.00204 0.00032 0.00014 111 3S -0.04276 -0.27858 0.00437 -0.00145 -0.00069 112 4S -0.04300 -0.39959 0.00289 -0.00098 -0.00044 113 5S -0.02394 -0.20672 -0.00222 0.00156 0.00069 114 6S -0.02063 -0.17855 0.01596 -0.00751 -0.00321 115 7PX -0.00002 -0.00054 -0.65026 0.72009 0.11494 116 7PY 0.00001 0.00060 0.67198 0.65165 -0.28005 117 7PZ 0.00000 0.00027 0.28305 0.10734 0.92903 118 8PX 0.00008 0.00064 -0.04106 0.04522 0.00725 119 8PY -0.00004 -0.00030 0.04236 0.04084 -0.01759 120 8PZ -0.00001 -0.00003 0.01779 0.00672 0.05822 121 9PX -0.00038 -0.00324 0.01356 -0.01405 -0.00240 122 9PY 0.00019 0.00163 -0.01364 -0.01222 0.00550 123 9PZ 0.00003 0.00025 -0.00549 -0.00197 -0.01750 124 10PX 0.00078 0.00674 -0.00683 0.00766 0.00135 125 10PY -0.00045 -0.00388 0.00633 0.00520 -0.00259 126 10PZ -0.00012 -0.00100 0.00230 0.00074 0.00819 127 11XX 0.04099 0.35973 -0.00423 0.00145 0.00066 128 11YY 0.04098 0.35966 -0.00421 0.00138 0.00066 129 11ZZ 0.04097 0.35959 -0.00419 0.00138 0.00066 130 11XY -0.00000 -0.00007 -0.00002 -0.00001 -0.00001 131 11XZ -0.00000 -0.00003 0.00001 -0.00000 0.00003 132 11YZ 0.00000 0.00002 0.00003 0.00002 0.00000 133 12XX 0.01090 0.09416 -0.00554 0.00154 0.00099 134 12YY 0.01095 0.09459 -0.00566 0.00237 0.00101 135 12ZZ 0.01100 0.09499 -0.00569 0.00230 0.00112 136 12XY 0.00005 0.00044 0.00021 0.00016 0.00008 137 12XZ 0.00002 0.00022 -0.00003 0.00007 -0.00030 138 12YZ -0.00002 -0.00016 -0.00019 -0.00007 0.00015 139 17 H 1S -0.00001 -0.00007 0.00012 0.00003 0.00008 140 2S 0.00035 0.00304 -0.00190 -0.00059 -0.00125 141 18 H 1S -0.00008 -0.00071 0.00049 0.00039 -0.00035 142 2S 0.00026 0.00220 0.00013 -0.00099 -0.00008 143 19 H 1S -0.00008 -0.00073 0.00065 0.00007 -0.00045 144 2S 0.00016 0.00135 0.00056 0.00020 0.00031 145 20 H 1S 0.00004 0.00035 -0.00012 -0.00003 0.00008 146 2S 0.00027 0.00239 -0.00122 -0.00024 0.00100 6 7 8 9 10 O O O O O Eigenvalues -- -10.24616 -10.20279 -10.19028 -10.18462 -10.17530 1 1 C 1S 0.00191 -0.00028 0.99292 0.00033 0.00004 2 2S -0.00022 -0.00015 0.05014 0.00002 -0.00019 3 2PX 0.00000 0.00011 -0.00008 0.00003 0.00002 4 2PY 0.00001 0.00006 -0.00011 0.00009 -0.00002 5 2PZ -0.00007 -0.00006 0.00009 -0.00001 0.00000 6 3S 0.00530 0.00021 -0.01737 -0.00018 0.00142 7 3PX -0.00030 -0.00029 0.00030 0.00020 -0.00027 8 3PY -0.00183 0.00018 0.00101 0.00007 -0.00045 9 3PZ 0.00134 0.00000 -0.00069 -0.00000 0.00040 10 4XX -0.00014 0.00000 -0.00909 -0.00007 -0.00005 11 4YY -0.00027 -0.00009 -0.00918 -0.00007 -0.00002 12 4ZZ -0.00026 -0.00008 -0.00915 -0.00000 -0.00004 13 4XY -0.00001 -0.00002 -0.00001 -0.00002 0.00002 14 4XZ 0.00001 0.00001 0.00001 0.00003 -0.00002 15 4YZ 0.00021 -0.00003 0.00008 -0.00002 -0.00004 16 2 C 1S 0.99322 -0.00249 -0.00214 0.00001 0.00001 17 2S 0.04996 -0.00042 -0.00023 -0.00034 -0.00015 18 2PX 0.00034 0.00002 -0.00002 0.00017 0.00002 19 2PY -0.00034 0.00002 -0.00014 0.00006 0.00015 20 2PZ -0.00025 0.00003 0.00011 0.00017 -0.00011 21 3S -0.02098 0.00561 0.00405 0.00131 0.00003 22 3PX 0.00038 -0.00245 0.00033 -0.00066 -0.00015 23 3PY 0.00043 -0.00098 0.00201 -0.00044 -0.00101 24 3PZ 0.00105 0.00018 -0.00127 -0.00067 0.00080 25 4XX -0.00874 -0.00039 -0.00013 -0.00010 -0.00002 26 4YY -0.00875 -0.00014 -0.00028 -0.00015 -0.00008 27 4ZZ -0.00853 -0.00013 -0.00018 -0.00013 -0.00008 28 4XY 0.00013 -0.00006 0.00000 0.00003 0.00003 29 4XZ 0.00011 0.00007 0.00004 -0.00002 0.00001 30 4YZ -0.00004 0.00002 0.00015 -0.00001 0.00000 31 3 C 1S 0.00223 0.99319 0.00022 -0.00544 -0.00391 32 2S -0.00020 0.05037 -0.00009 -0.00037 -0.00029 33 2PX -0.00006 0.00014 -0.00002 -0.00000 0.00001 34 2PY 0.00002 0.00006 -0.00013 -0.00001 0.00012 35 2PZ 0.00004 0.00001 0.00009 0.00005 -0.00008 36 3S 0.00465 -0.02298 -0.00015 0.00348 0.00337 37 3PX 0.00252 -0.00072 0.00000 -0.00156 -0.00024 38 3PY 0.00077 0.00036 0.00085 -0.00020 -0.00150 39 3PZ -0.00039 0.00037 -0.00043 -0.00191 0.00158 40 4XX -0.00035 -0.00867 -0.00001 -0.00019 -0.00011 41 4YY -0.00020 -0.00859 -0.00009 -0.00007 -0.00021 42 4ZZ -0.00018 -0.00866 -0.00008 -0.00023 -0.00018 43 4XY -0.00009 -0.00005 -0.00000 -0.00002 -0.00003 44 4XZ -0.00001 -0.00003 -0.00000 -0.00014 -0.00002 45 4YZ -0.00000 0.00006 0.00001 0.00002 0.00016 46 4 C 1S -0.00008 0.00370 -0.00011 -0.00056 0.99292 47 2S -0.00020 -0.00010 -0.00019 -0.00033 0.05010 48 2PX -0.00008 0.00004 -0.00002 0.00007 0.00001 49 2PY -0.00006 -0.00002 0.00000 -0.00000 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H 1S -0.02642 0.00150 0.01166 0.06263 -0.09418 146 2S 0.00431 0.03829 0.00587 -0.13107 0.33047 141 142 143 144 145 V V V V V Eigenvalues -- 4.27048 4.36868 4.46957 4.58461 8.69604 1 1 C 1S 0.15720 -0.29120 -0.07544 -0.06560 -0.00092 2 2S -0.82642 1.59702 0.41401 0.40006 0.02935 3 2PX -0.01030 0.02615 -0.00465 -0.01579 0.00221 4 2PY -0.01329 0.08723 0.01828 0.02565 -0.00276 5 2PZ 0.01114 -0.05875 -0.03052 -0.02185 -0.00571 6 3S -0.97794 2.00267 0.93083 0.73925 -0.01760 7 3PX 0.05588 -0.07678 -0.04448 0.05490 -0.03193 8 3PY 0.04868 -0.14251 -0.16454 -0.14949 0.10788 9 3PZ -0.05998 0.08098 0.07906 0.09886 -0.00260 10 4XX 0.57704 -1.06793 -0.25463 -0.26551 -0.00954 11 4YY 0.58221 -1.20194 -0.33985 -0.30731 -0.02327 12 4ZZ 0.58907 -1.15138 -0.33884 -0.27072 -0.01242 13 4XY -0.00142 -0.01713 -0.01215 -0.00924 0.00327 14 4XZ 0.00359 0.01449 0.00148 0.00909 -0.00259 15 4YZ 0.00711 0.11868 0.10690 0.08603 0.00399 16 2 C 1S 0.05474 0.26282 0.27207 0.21466 -0.00055 17 2S -0.17689 -1.38427 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0.13413 0.03938 38 3PY 0.06489 0.06502 -0.03925 -0.05402 -0.00141 39 3PZ -0.26581 0.00360 0.09236 -0.10796 0.11117 40 4XX -0.43080 0.56009 -0.12102 -1.70764 -0.01782 41 4YY -0.26015 0.76209 -0.08615 -1.60803 -0.00249 42 4ZZ -0.34954 0.72015 0.05744 -1.66160 -0.00490 43 4XY -0.01430 -0.03375 -0.04042 -0.07687 -0.00119 44 4XZ -0.02497 -0.01702 0.12216 -0.05407 0.00393 45 4YZ -0.14442 -0.06624 0.03130 0.06705 -0.00842 46 4 C 1S -0.41369 -0.18469 0.02976 0.11752 0.00009 47 2S 2.28198 0.96745 -0.09178 -0.71075 0.01514 48 2PX -0.01186 -0.00858 -0.02194 -0.00370 0.01127 49 2PY -0.03100 -0.04341 -0.00395 0.04937 0.00661 50 2PZ 0.04882 0.04184 -0.01789 -0.02835 0.00107 51 3S 2.17859 1.34968 -0.32874 -1.30112 0.01388 52 3PX 0.03351 0.03696 0.08234 -0.01167 -0.06731 53 3PY -0.03000 0.04096 -0.02110 -0.21829 -0.08753 54 3PZ -0.02559 -0.10022 0.16022 0.17102 -0.00457 55 4XX -1.55978 -0.64576 0.11048 0.43385 -0.00445 56 4YY -1.55597 -0.76308 0.10771 0.56687 -0.00370 57 4ZZ -1.57041 -0.72290 0.06987 0.50615 -0.00732 58 4XY 0.00247 0.00728 -0.00528 0.02085 -0.00237 59 4XZ 0.01262 0.00254 -0.01327 0.00933 0.00462 60 4YZ 0.00046 0.07415 -0.00385 -0.14905 0.00297 61 5 H 1S 0.09176 0.00255 0.01347 0.00625 -0.00835 62 2S -0.42873 -0.18663 0.08909 0.14624 -0.04834 63 6 H 1S 0.09276 0.01868 0.01303 0.02310 0.01386 64 2S -0.51978 -0.27592 0.01329 0.10032 -0.10869 65 7 H 1S 0.08297 0.01878 0.00389 0.01338 0.01164 66 2S -0.41741 -0.22469 -0.06906 0.13461 0.01987 67 8 H 1S 0.03637 -0.02271 0.00070 -0.01583 -0.00152 68 2S -0.10951 0.23459 0.05948 -0.46241 -0.00464 69 9 C 1S 0.11318 0.10170 -0.38254 0.16303 -0.00002 70 2S -0.49586 -0.58126 1.91954 -0.93221 -0.01308 71 2PX -0.00416 0.00060 -0.08644 0.02568 0.00758 72 2PY -0.00343 -0.03884 0.07128 -0.00711 -0.00070 73 2PZ 0.05065 -0.02024 -0.00110 0.03341 -0.00115 74 3S -0.76243 -0.47745 2.75791 -1.59300 0.09982 75 3PX -0.00725 0.08014 0.17560 -0.13511 0.02843 76 3PY 0.04652 0.13650 -0.22322 -0.07416 -0.01468 77 3PZ -0.19839 0.12677 -0.09619 -0.23754 0.06586 78 4XX 0.41872 0.38223 -1.39567 0.64775 0.00783 79 4YY 0.32946 0.44721 -1.50225 0.60519 0.00675 80 4ZZ 0.41999 0.37125 -1.47280 0.77332 0.00272 81 4XY 0.02933 -0.03232 0.03302 0.02184 -0.00054 82 4XZ 0.03917 -0.07178 0.00097 0.11426 0.00287 83 4YZ -0.03824 0.06918 -0.10649 0.05225 -0.00062 84 10 H 1S -0.00977 -0.02547 0.02088 0.01093 -0.00625 85 2S 0.21225 0.15469 -0.35858 0.20432 -0.00449 86 11 H 1S -0.02577 -0.00985 0.02958 0.01294 -0.00468 87 2S 0.06313 0.04246 -0.43117 0.19607 0.02967 88 12 C 1S 0.20189 -0.17626 0.23918 -0.00724 0.00055 89 2S -1.11729 0.96155 -1.24508 0.16155 0.00122 90 2PX 0.00780 -0.00382 -0.01902 0.02375 0.00996 91 2PY 0.00839 -0.04929 0.05864 -0.01595 -0.00069 92 2PZ 0.02898 -0.03179 0.05519 0.00957 0.01559 93 3S -0.94609 1.14632 -2.13249 0.11423 0.05850 94 3PX -0.06175 0.03594 0.01198 -0.08607 -0.01476 95 3PY 0.04949 0.08439 -0.20062 0.06135 0.01092 96 3PZ -0.00239 0.05234 -0.25933 -0.02461 -0.10795 97 4XX 0.77725 -0.64177 0.87342 -0.04642 0.00296 98 4YY 0.73101 -0.72155 0.99986 -0.09621 -0.00299 99 4ZZ 0.76793 -0.68223 0.92214 -0.06989 0.00472 100 4XY 0.00974 0.01760 -0.07206 0.03590 -0.00287 101 4XZ -0.00324 0.01309 -0.04727 -0.00308 0.00100 102 4YZ -0.01476 -0.03969 0.12953 -0.05222 -0.00099 103 13 H 1S -0.04664 0.03607 0.01334 0.00067 0.01143 104 2S 0.25994 -0.19148 0.32798 0.04545 0.02587 105 14 H 1S -0.05260 0.02276 -0.00590 0.00454 -0.01569 106 2S 0.16606 -0.15942 0.24098 -0.08024 -0.04669 107 15 H 1S -0.05930 0.00484 0.00265 -0.00931 0.01991 108 2S 0.24762 -0.22007 0.27506 0.06263 -0.13928 109 16 Br 1S -0.00031 -0.00129 -0.00088 -0.00099 0.11458 110 2S 0.00455 0.01035 0.00308 0.01061 -1.83278 111 3S -0.01044 -0.01769 -0.00038 -0.02306 5.59384 112 4S -0.00520 -0.02065 -0.01230 -0.01028 -2.03431 113 5S -0.04024 -0.11016 -0.18223 -0.00419 2.22261 114 6S 0.15010 0.44492 0.63769 0.16577 3.52447 115 7PX -0.00066 -0.00071 -0.00055 -0.00250 0.00491 116 7PY 0.00110 0.00101 0.00192 0.00223 -0.00263 117 7PZ 0.00080 0.00105 0.00013 0.00041 -0.00049 118 8PX 0.00240 0.00285 0.00229 0.00898 -0.01642 119 8PY -0.00374 -0.00412 -0.00701 -0.00803 0.00872 120 8PZ -0.00273 -0.00371 -0.00068 -0.00159 0.00159 121 9PX -0.01479 -0.02174 -0.01371 -0.05711 0.07419 122 9PY 0.01692 0.03968 0.04079 0.04838 -0.03748 123 9PZ 0.01176 0.01938 0.00806 0.01180 -0.00594 124 10PX -0.04687 -0.11966 -0.22153 -0.05143 -0.14656 125 10PY 0.03331 0.08430 0.17354 0.08521 0.08307 126 10PZ 0.03530 0.04757 0.07233 0.05120 0.02103 127 11XX 0.00752 0.00338 -0.00770 0.01438 -1.98868 128 11YY 0.00277 0.01131 0.00010 0.01011 -1.98681 129 11ZZ 0.00548 0.00588 0.00098 0.00458 -1.98605 130 11XY 0.00079 -0.00391 0.00289 -0.00078 0.00052 131 11XZ -0.00060 -0.00130 -0.00021 -0.00173 0.00018 132 11YZ 0.00100 -0.00234 0.00075 0.00054 0.00005 133 12XX -0.01862 -0.03309 -0.02616 -0.00976 -1.70704 134 12YY 0.00289 -0.07320 -0.06934 0.02156 -1.71731 135 12ZZ -0.01704 -0.07631 -0.12644 0.01599 -1.72460 136 12XY -0.02085 -0.02144 -0.08578 -0.04733 -0.00765 137 12XZ -0.01271 -0.01340 -0.02433 -0.01124 -0.00383 138 12YZ 0.00327 0.03829 0.02014 0.02017 0.00255 139 17 H 1S 0.00286 -0.02033 -0.02470 0.01853 0.00292 140 2S 0.14172 0.34581 0.19913 0.27371 -0.05887 141 18 H 1S -0.02526 0.03719 -0.00658 0.00069 0.01618 142 2S 0.13297 -0.28669 -0.10989 -0.13707 -0.04769 143 19 H 1S -0.03112 0.02578 -0.00518 -0.01941 0.01702 144 2S 0.16681 -0.35104 -0.11536 -0.04227 -0.02946 145 20 H 1S -0.02097 0.02685 -0.03176 0.00020 -0.00783 146 2S 0.18999 -0.34332 -0.06176 -0.03200 -0.05199 146 V Eigenvalues -- 74.06969 1 1 C 1S -0.00010 2 2S 0.02554 3 2PX 0.00271 4 2PY -0.00236 5 2PZ -0.00789 6 3S -0.03012 7 3PX -0.04191 8 3PY 0.15299 9 3PZ -0.01060 10 4XX -0.00767 11 4YY -0.02351 12 4ZZ -0.01099 13 4XY 0.00358 14 4XZ -0.00323 15 4YZ 0.00481 16 2 C 1S -0.00402 17 2S -0.02507 18 2PX 0.04099 19 2PY -0.04019 20 2PZ -0.01987 21 3S 0.00412 22 3PX -0.04169 23 3PY 0.11179 24 3PZ -0.02650 25 4XX 0.02229 26 4YY 0.01978 27 4ZZ 0.00707 28 4XY -0.01458 29 4XZ -0.01084 30 4YZ -0.00018 31 3 C 1S 0.00178 32 2S 0.02959 33 2PX -0.01566 34 2PY 0.00044 35 2PZ -0.00500 36 3S -0.07318 37 3PX 0.05015 38 3PY -0.00426 39 3PZ 0.14836 40 4XX -0.01992 41 4YY -0.00129 42 4ZZ -0.00474 43 4XY -0.00021 44 4XZ 0.00483 45 4YZ -0.00957 46 4 C 1S 0.00079 47 2S 0.01651 48 2PX 0.01473 49 2PY 0.00911 50 2PZ 0.00172 51 3S 0.02090 52 3PX -0.09334 53 3PY -0.12284 54 3PZ -0.00546 55 4XX -0.00483 56 4YY -0.00178 57 4ZZ -0.00737 58 4XY -0.00321 59 4XZ 0.00589 60 4YZ 0.00376 61 5 H 1S -0.01147 62 2S -0.06759 63 6 H 1S 0.01752 64 2S -0.15672 65 7 H 1S 0.01570 66 2S 0.02697 67 8 H 1S -0.00287 68 2S -0.00618 69 9 C 1S 0.00011 70 2S -0.01062 71 2PX 0.01060 72 2PY -0.00054 73 2PZ -0.00168 74 3S 0.12099 75 3PX 0.03257 76 3PY -0.02063 77 3PZ 0.09072 78 4XX 0.00837 79 4YY 0.00768 80 4ZZ 0.00264 81 4XY -0.00020 82 4XZ 0.00350 83 4YZ -0.00030 84 10 H 1S -0.00765 85 2S -0.00778 86 11 H 1S -0.00479 87 2S 0.04401 88 12 C 1S 0.00045 89 2S 0.00154 90 2PX 0.01348 91 2PY -0.00089 92 2PZ 0.02090 93 3S 0.09270 94 3PX -0.01856 95 3PY 0.01747 96 3PZ -0.14854 97 4XX 0.00281 98 4YY -0.00357 99 4ZZ 0.00481 100 4XY -0.00296 101 4XZ -0.00013 102 4YZ -0.00105 103 13 H 1S 0.01482 104 2S 0.03462 105 14 H 1S -0.02034 106 2S -0.06661 107 15 H 1S 0.02453 108 2S -0.19962 109 16 Br 1S -0.94125 110 2S -3.33464 111 3S 10.21808 112 4S 19.78616 113 5S 8.17685 114 6S 5.78048 115 7PX 0.00597 116 7PY -0.00305 117 7PZ -0.00052 118 8PX -0.02087 119 8PY 0.01062 120 8PZ 0.00179 121 9PX 0.09934 122 9PY -0.04952 123 9PZ -0.00787 124 10PX -0.20595 125 10PY 0.11840 126 10PZ 0.03108 127 11XX -15.20508 128 11YY -15.20286 129 11ZZ -15.20135 130 11XY 0.00138 131 11XZ 0.00055 132 11YZ -0.00030 133 12XX -3.19682 134 12YY -3.20931 135 12ZZ -3.22197 136 12XY -0.01420 137 12XZ -0.00684 138 12YZ 0.00548 139 17 H 1S 0.00011 140 2S -0.09623 141 18 H 1S 0.02120 142 2S -0.07156 143 19 H 1S 0.02181 144 2S -0.04597 145 20 H 1S -0.01110 146 2S -0.07195 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05101 2 2S -0.05357 0.30126 3 2PX -0.00132 0.00349 0.41053 4 2PY -0.00212 0.00130 0.00010 0.38604 5 2PZ 0.00307 -0.00400 0.00275 0.01482 0.39855 6 3S -0.18397 0.28870 -0.00305 -0.02072 0.00127 7 3PX 0.00072 0.00043 0.19176 0.00237 0.00562 8 3PY -0.00116 0.00497 0.00758 0.17592 0.00872 9 3PZ -0.00034 -0.00098 0.00417 0.00876 0.18996 10 4XX -0.01885 0.00060 0.01591 0.01371 0.00269 11 4YY -0.01704 -0.00329 -0.00712 0.00104 0.01044 12 4ZZ -0.01802 -0.00126 -0.00818 -0.00992 -0.01668 13 4XY 0.00002 0.00002 0.01711 -0.00893 -0.00445 14 4XZ -0.00012 0.00029 0.00272 -0.00498 -0.00965 15 4YZ -0.00139 0.00293 -0.00461 0.01179 -0.01021 16 2 C 1S 0.01143 -0.02193 0.00641 0.05628 -0.03882 17 2S -0.02130 0.03732 -0.01232 -0.12163 0.08504 18 2PX -0.00520 0.01000 0.01522 -0.03647 0.01823 19 2PY -0.04928 0.09797 -0.03180 -0.17588 0.15619 20 2PZ 0.04397 -0.08726 0.01686 0.17602 -0.11891 21 3S 0.00344 0.00585 -0.01639 -0.10373 0.05364 22 3PX 0.00069 -0.00024 0.01012 -0.01380 0.00982 23 3PY -0.00843 0.02551 -0.00656 -0.06623 0.06518 24 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0.01203 0.04943 -0.00000 136 12XY 0.00000 0.00000 0.00000 0.00000 0.00854 137 12XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 138 12YZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 139 17 H 1S -0.00488 -0.00000 -0.00000 -0.00000 0.00000 140 2S -0.01925 0.00008 0.00008 0.00001 0.00000 141 18 H 1S -0.00003 -0.00000 -0.00000 -0.00000 0.00000 142 2S -0.00015 0.00001 0.00002 0.00001 0.00000 143 19 H 1S -0.00003 -0.00000 -0.00000 -0.00000 0.00000 144 2S 0.00252 0.00000 0.00001 -0.00000 0.00000 145 20 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 146 2S -0.00001 0.00000 0.00000 0.00000 -0.00000 131 132 133 134 135 131 11XZ 1.98246 132 11YZ -0.00000 1.98250 133 12XX 0.00000 0.00000 0.06571 134 12YY 0.00000 0.00000 0.02102 0.06723 135 12ZZ 0.00000 0.00000 0.02039 0.02056 0.06306 136 12XY -0.00000 -0.00000 0.00000 0.00000 0.00000 137 12XZ 0.00840 0.00000 -0.00000 -0.00000 -0.00000 138 12YZ 0.00000 0.00841 -0.00000 -0.00000 -0.00000 139 17 H 1S -0.00000 -0.00000 -0.00008 -0.00006 0.00010 140 2S 0.00000 -0.00001 -0.00073 -0.00041 0.00085 141 18 H 1S 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 142 2S 0.00000 0.00000 0.00001 -0.00014 -0.00002 143 19 H 1S -0.00000 -0.00000 -0.00001 -0.00002 0.00000 144 2S 0.00000 -0.00000 -0.00014 -0.00019 0.00009 145 20 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 146 2S -0.00000 -0.00000 0.00004 0.00006 0.00001 136 137 138 139 140 136 12XY 0.00460 137 12XZ -0.00000 0.00206 138 12YZ -0.00000 0.00000 0.00238 139 17 H 1S -0.00005 0.00006 0.00032 0.21829 140 2S -0.00041 0.00003 0.00055 0.10983 0.15218 141 18 H 1S -0.00000 -0.00000 0.00000 -0.00001 -0.00069 142 2S -0.00001 -0.00000 0.00001 -0.00073 -0.00322 143 19 H 1S -0.00001 0.00000 0.00000 0.00000 0.00036 144 2S -0.00010 0.00002 0.00001 0.00042 0.00428 145 20 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00028 146 2S 0.00003 0.00000 0.00000 -0.00027 -0.00105 141 142 143 144 145 141 18 H 1S 0.21131 142 2S 0.10190 0.12877 143 19 H 1S -0.00041 -0.00607 0.21150 144 2S -0.00589 -0.01607 0.10032 0.12589 145 20 H 1S -0.00042 -0.00570 -0.00041 -0.00585 0.21164 146 2S -0.00651 -0.01569 -0.00658 -0.01621 0.10877 146 146 2S 0.14983 Gross orbital populations: 1 1 1 C 1S 1.99190 2 2S 0.67919 3 2PX 0.72701 4 2PY 0.69236 5 2PZ 0.71236 6 3S 0.63363 7 3PX 0.35777 8 3PY 0.29544 9 3PZ 0.32955 10 4XX 0.00644 11 4YY -0.00158 12 4ZZ 0.00485 13 4XY 0.00889 14 4XZ 0.00289 15 4YZ 0.00681 16 2 C 1S 1.99247 17 2S 0.70258 18 2PX 0.65484 19 2PY 0.60887 20 2PZ 0.72016 21 3S 0.62101 22 3PX 0.25514 23 3PY 0.25722 24 3PZ 0.27645 25 4XX -0.00238 26 4YY -0.00562 27 4ZZ 0.00453 28 4XY 0.00999 29 4XZ 0.00839 30 4YZ 0.00818 31 3 C 1S 1.99235 32 2S 0.68361 33 2PX 0.67327 34 2PY 0.70476 35 2PZ 0.69758 36 3S 0.56159 37 3PX 0.22591 38 3PY 0.25914 39 3PZ 0.25612 40 4XX -0.00222 41 4YY 0.00046 42 4ZZ -0.00372 43 4XY 0.00865 44 4XZ 0.00877 45 4YZ 0.01126 46 4 C 1S 1.99191 47 2S 0.67668 48 2PX 0.71889 49 2PY 0.70432 50 2PZ 0.70314 51 3S 0.63852 52 3PX 0.34857 53 3PY 0.32087 54 3PZ 0.32391 55 4XX 0.00606 56 4YY 0.00021 57 4ZZ 0.00196 58 4XY 0.00636 59 4XZ 0.00566 60 4YZ 0.00731 61 5 H 1S 0.52704 62 2S 0.33066 63 6 H 1S 0.52411 64 2S 0.30221 65 7 H 1S 0.52722 66 2S 0.33166 67 8 H 1S 0.53236 68 2S 0.33497 69 9 C 1S 1.99212 70 2S 0.67938 71 2PX 0.70038 72 2PY 0.70391 73 2PZ 0.69264 74 3S 0.59731 75 3PX 0.31146 76 3PY 0.29354 77 3PZ 0.26426 78 4XX 0.00463 79 4YY 0.00177 80 4ZZ -0.00320 81 4XY 0.00242 82 4XZ 0.00770 83 4YZ 0.01217 84 10 H 1S 0.53196 85 2S 0.33466 86 11 H 1S 0.53301 87 2S 0.33332 88 12 C 1S 1.99187 89 2S 0.67566 90 2PX 0.72389 91 2PY 0.69743 92 2PZ 0.70355 93 3S 0.63706 94 3PX 0.35242 95 3PY 0.30902 96 3PZ 0.32944 97 4XX 0.00591 98 4YY 0.00166 99 4ZZ -0.00053 100 4XY 0.00179 101 4XZ 0.01010 102 4YZ 0.00838 103 13 H 1S 0.52729 104 2S 0.32531 105 14 H 1S 0.52774 106 2S 0.33473 107 15 H 1S 0.52514 108 2S 0.30801 109 16 Br 1S 2.00268 110 2S 2.18580 111 3S 0.73957 112 4S 1.66904 113 5S 1.17423 114 6S 0.84880 115 7PX 1.99695 116 7PY 1.99697 117 7PZ 1.99731 118 8PX 1.99287 119 8PY 1.99271 120 8PZ 1.99383 121 9PX 0.91992 122 9PY 0.89963 123 9PZ 1.00780 124 10PX 0.75547 125 10PY 0.71572 126 10PZ 0.89645 127 11XX 1.05508 128 11YY 1.05522 129 11ZZ 1.05543 130 11XY 1.99053 131 11XZ 1.99071 132 11YZ 1.99070 133 12XX 0.06786 134 12YY 0.07341 135 12ZZ 0.05382 136 12XY 0.02497 137 12XZ 0.01463 138 12YZ 0.01645 139 17 H 1S 0.53341 140 2S 0.29087 141 18 H 1S 0.52499 142 2S 0.30719 143 19 H 1S 0.52534 144 2S 0.30266 145 20 H 1S 0.52445 146 2S 0.32576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.132235 0.356749 -0.042649 0.004769 -0.000126 0.000091 2 C 0.356749 5.018250 0.356070 -0.050064 0.004991 -0.008030 3 C -0.042649 0.356070 4.942419 0.377908 -0.030119 -0.030595 4 C 0.004769 -0.050064 0.377908 5.121395 0.367258 0.375923 5 H -0.000126 0.004991 -0.030119 0.367258 0.577213 -0.028727 6 H 0.000091 -0.008030 -0.030595 0.375923 -0.028727 0.531121 7 H 0.000024 -0.003383 -0.030234 0.368867 -0.030135 -0.029409 8 H -0.004083 -0.044321 0.361269 -0.044393 -0.003491 0.005354 9 C -0.005656 -0.044360 0.382123 -0.049779 -0.003760 -0.005265 10 H 0.000024 0.005745 -0.033964 -0.005233 0.004557 -0.000216 11 H 0.004896 -0.009246 -0.035017 0.005401 -0.000009 -0.000034 12 C -0.000630 -0.003108 -0.042501 -0.005361 -0.000500 0.002272 13 H 0.000038 -0.000448 -0.005948 0.004186 0.000274 0.001650 14 H -0.000020 0.000002 0.004538 -0.000018 -0.000029 -0.000045 15 H -0.000225 0.001904 -0.004089 -0.000364 0.000050 -0.000034 16 Br -0.056330 0.250893 -0.045480 -0.011501 0.000388 0.012378 17 H -0.045175 0.369420 -0.041809 -0.004467 -0.000129 -0.000116 18 H 0.372670 -0.027406 0.004378 -0.000121 0.000002 -0.000000 19 H 0.376482 -0.030153 -0.006772 -0.000035 0.000000 0.000009 20 H 0.354425 -0.031676 -0.001995 -0.000015 -0.000005 -0.000004 7 8 9 10 11 12 1 C 0.000024 -0.004083 -0.005656 0.000024 0.004896 -0.000630 2 C -0.003383 -0.044321 -0.044360 0.005745 -0.009246 -0.003108 3 C -0.030234 0.361269 0.382123 -0.033964 -0.035017 -0.042501 4 C 0.368867 -0.044393 -0.049779 -0.005233 0.005401 -0.005361 5 H -0.030135 -0.003491 -0.003760 0.004557 -0.000009 -0.000500 6 H -0.029409 0.005354 -0.005265 -0.000216 -0.000034 0.002272 7 H 0.577864 -0.004186 0.004820 -0.000079 -0.000169 0.000121 8 H -0.004186 0.643239 -0.043166 -0.005717 -0.002679 0.005262 9 C 0.004820 -0.043166 5.000269 0.371171 0.370852 0.377103 10 H -0.000079 -0.005717 0.371171 0.612006 -0.037376 -0.040479 11 H -0.000169 -0.002679 0.370852 -0.037376 0.610012 -0.039864 12 C 0.000121 0.005262 0.377103 -0.040479 -0.039864 5.075615 13 H -0.000084 0.000008 -0.034402 -0.003986 0.005157 0.380403 14 H 0.000000 -0.000139 -0.029510 -0.004330 -0.002921 0.367010 15 H -0.000009 -0.000059 -0.032491 0.004948 -0.004480 0.378934 16 Br -0.000212 0.005157 -0.004558 -0.000180 -0.000051 -0.006746 17 H 0.005095 -0.004637 0.005165 -0.000173 -0.000042 -0.000094 18 H -0.000003 -0.000162 0.000202 -0.000001 -0.000019 -0.000006 19 H 0.000001 -0.000039 0.002493 -0.000048 0.001246 0.000141 20 H -0.000007 0.004107 -0.000770 -0.000042 0.000677 0.000076 13 14 15 16 17 18 1 C 0.000038 -0.000020 -0.000225 -0.056330 -0.045175 0.372670 2 C -0.000448 0.000002 0.001904 0.250893 0.369420 -0.027406 3 C -0.005948 0.004538 -0.004089 -0.045480 -0.041809 0.004378 4 C 0.004186 -0.000018 -0.000364 -0.011501 -0.004467 -0.000121 5 H 0.000274 -0.000029 0.000050 0.000388 -0.000129 0.000002 6 H 0.001650 -0.000045 -0.000034 0.012378 -0.000116 -0.000000 7 H -0.000084 0.000000 -0.000009 -0.000212 0.005095 -0.000003 8 H 0.000008 -0.000139 -0.000059 0.005157 -0.004637 -0.000162 9 C -0.034402 -0.029510 -0.032491 -0.004558 0.005165 0.000202 10 H -0.003986 -0.004330 0.004948 -0.000180 -0.000173 -0.000001 11 H 0.005157 -0.002921 -0.004480 -0.000051 -0.000042 -0.000019 12 C 0.380403 0.367010 0.378934 -0.006746 -0.000094 -0.000006 13 H 0.568500 -0.031648 -0.031210 0.000149 -0.000010 0.000001 14 H -0.031648 0.587432 -0.028357 0.000484 0.000004 -0.000000 15 H -0.031210 -0.028357 0.539265 0.008227 0.000039 -0.000017 16 Br 0.000149 0.000484 0.008227 35.066137 -0.047730 0.000180 17 H -0.000010 0.000004 0.000039 -0.047730 0.590136 -0.004655 18 H 0.000001 -0.000000 -0.000017 0.000180 -0.004655 0.543885 19 H -0.000022 0.000017 0.001125 -0.002056 0.005063 -0.028432 20 H -0.000001 -0.000001 -0.000004 0.005419 -0.001605 -0.028318 19 20 1 C 0.376482 0.354425 2 C -0.030153 -0.031676 3 C -0.006772 -0.001995 4 C -0.000035 -0.000015 5 H 0.000000 -0.000005 6 H 0.000009 -0.000004 7 H 0.000001 -0.000007 8 H -0.000039 0.004107 9 C 0.002493 -0.000770 10 H -0.000048 -0.000042 11 H 0.001246 0.000677 12 C 0.000141 0.000076 13 H -0.000022 -0.000001 14 H 0.000017 -0.000001 15 H 0.001125 -0.000004 16 Br -0.002056 0.005419 17 H 0.005063 -0.001605 18 H -0.028432 -0.028318 19 H 0.538032 -0.029058 20 H -0.029058 0.579004 Mulliken charges: 1 1 C -0.447509 2 C -0.111830 3 C -0.077533 4 C -0.454356 5 H 0.142298 6 H 0.173678 7 H 0.141115 8 H 0.132677 9 C -0.260480 10 H 0.133375 11 H 0.133669 12 C -0.447647 13 H 0.147392 14 H 0.137530 15 H 0.166848 16 Br -0.174568 17 H 0.175721 18 H 0.167823 19 H 0.172004 20 H 0.149793 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042112 2 C 0.063891 3 C 0.055144 4 C 0.002735 9 C 0.006564 12 C 0.004123 16 Br -0.174568 Electronic spatial extent (au): = 1295.2360 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5483 Y= 1.5508 Z= 0.5842 Tot= 2.2679 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.6038 YY= -56.4155 ZZ= -57.7839 XY= 0.4667 XZ= -0.2546 YZ= 0.6424 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6694 YY= 1.5189 ZZ= 0.1505 XY= 0.4667 XZ= -0.2546 YZ= 0.6424 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 41.5359 YYY= -11.6475 ZZZ= -1.9086 XYY= 16.9429 XXY= -5.4049 XXZ= -1.1502 XZZ= 14.9521 YZZ= -2.7194 YYZ= -0.5428 XYZ= 1.0834 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.9962 YYYY= -450.7515 ZZZZ= -384.8274 XXXY= -22.7444 XXXZ= -9.6354 YYYX= -23.9797 YYYZ= 2.9370 ZZZX= -0.9392 ZZZY= 3.3918 XXYY= -203.2648 XXZZ= -196.3668 YYZZ= -142.5825 XXYZ= 2.6718 YYXZ= -3.7754 ZZXY= -7.6629 N-N= 5.432086965873D+02 E-N=-7.766466542286D+03 KE= 2.789982482056D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.885940 583.662480 2 O -61.847830 119.546373 3 O -56.367682 117.123160 4 O -56.364192 117.140656 5 O -56.364146 117.142856 6 O -10.246157 15.890097 7 O -10.202788 15.888275 8 O -10.190280 15.881882 9 O -10.184620 15.885607 10 O -10.175300 15.882274 11 O -10.167868 15.882449 12 O -8.558082 27.613880 13 O -6.510998 26.128335 14 O -6.499224 26.146409 15 O -6.499170 26.146377 16 O -2.626705 21.385742 17 O -2.623438 21.395254 18 O -2.623391 21.395582 19 O -2.614005 21.402700 20 O -2.614003 21.403090 21 O -0.836423 1.543484 22 O -0.771296 1.841787 23 O -0.724037 1.771862 24 O -0.719395 2.374509 25 O -0.647834 1.355650 26 O -0.615443 1.535820 27 O -0.538624 1.427993 28 O -0.481267 0.982739 29 O -0.461817 0.990969 30 O -0.436601 1.103387 31 O -0.427267 1.081219 32 O -0.415716 1.021281 33 O -0.384286 1.090206 34 O -0.383152 1.045039 35 O -0.376724 1.160168 36 O -0.353371 1.263296 37 O -0.348864 1.483712 38 O -0.332032 1.302188 39 O -0.322438 1.287617 40 O -0.315582 1.604194 41 O -0.263599 2.420885 42 O -0.259464 2.359759 43 V 0.004655 2.254455 44 V 0.069252 0.922680 45 V 0.114472 1.035649 46 V 0.119075 0.972944 47 V 0.131090 0.974738 48 V 0.148672 0.960840 49 V 0.153416 1.038406 50 V 0.156044 0.978226 51 V 0.161448 1.012736 52 V 0.174975 1.106243 53 V 0.185921 1.089249 54 V 0.193322 1.109514 55 V 0.209800 1.291597 56 V 0.214546 1.275613 57 V 0.218982 1.548163 58 V 0.229740 1.266065 59 V 0.233084 1.467003 60 V 0.253831 1.498034 61 V 0.285725 1.455878 62 V 0.334223 1.714607 63 V 0.424350 1.872227 64 V 0.431504 1.940014 65 V 0.458834 2.189990 66 V 0.473220 1.888540 67 V 0.478535 2.381671 68 V 0.510160 2.004565 69 V 0.513184 2.338884 70 V 0.519412 2.861311 71 V 0.533363 2.393550 72 V 0.556803 2.237752 73 V 0.565339 2.111329 74 V 0.587793 1.950089 75 V 0.627128 2.339435 76 V 0.632823 2.404374 77 V 0.662862 2.628011 78 V 0.676522 2.341451 79 V 0.703415 2.516772 80 V 0.714202 2.485132 81 V 0.750052 2.532484 82 V 0.755043 2.670245 83 V 0.793184 2.452081 84 V 0.809194 2.389276 85 V 0.828996 2.368705 86 V 0.851767 2.531244 87 V 0.876565 2.611077 88 V 0.890619 2.530284 89 V 0.894698 2.497523 90 V 0.901632 2.573979 91 V 0.911950 2.581291 92 V 0.912985 2.508813 93 V 0.927106 2.538031 94 V 0.951751 2.469209 95 V 0.957392 2.709461 96 V 0.991741 2.613681 97 V 1.006456 2.462350 98 V 1.007998 2.629320 99 V 1.019218 2.335736 100 V 1.041759 2.695384 101 V 1.069688 2.461938 102 V 1.097469 2.494435 103 V 1.230020 2.316579 104 V 1.393042 2.578416 105 V 1.421819 2.556067 106 V 1.465803 2.684347 107 V 1.491409 2.710988 108 V 1.593923 2.891810 109 V 1.626685 4.296142 110 V 1.646734 3.854205 111 V 1.706024 2.900756 112 V 1.715016 3.340424 113 V 1.748921 3.055940 114 V 1.764791 3.138459 115 V 1.855912 3.325658 116 V 1.894709 3.157877 117 V 1.899302 3.270028 118 V 1.952191 3.364008 119 V 1.987328 3.248260 120 V 2.013598 3.274238 121 V 2.044827 3.338927 122 V 2.071022 3.509852 123 V 2.097569 3.395734 124 V 2.124803 3.440870 125 V 2.178302 3.501316 126 V 2.218858 3.647326 127 V 2.299267 3.683803 128 V 2.305730 3.688195 129 V 2.330349 3.714331 130 V 2.337164 3.704323 131 V 2.350290 3.691437 132 V 2.377346 3.764187 133 V 2.468225 3.846169 134 V 2.549697 4.100416 135 V 2.579628 4.197398 136 V 2.682443 4.256175 137 V 2.747655 4.339400 138 V 2.750126 4.320552 139 V 4.087764 10.161530 140 V 4.201590 10.247253 141 V 4.270485 10.316917 142 V 4.368680 10.341898 143 V 4.469571 10.492684 144 V 4.584610 10.506141 145 V 8.696044 33.468286 146 V 74.069691 340.807578 Total kinetic energy from orbitals= 2.789982482056D+03 ******************************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: staggered gauche Storage needed: 65314 in NPA, 86132 in NBO ( 104855400 available) GSVD: LWork= 13386 too small for GESVD, short by 1925 words or 1925 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99935 -10.05537 2 C 1 S Val( 2S) 1.09986 -0.26964 3 C 1 S Ryd( 3S) 0.00054 1.26325 4 C 1 S Ryd( 4S) 0.00002 4.22555 5 C 1 px Val( 2p) 1.25706 -0.09598 6 C 1 px Ryd( 3p) 0.00257 0.71985 7 C 1 py Val( 2p) 1.13467 -0.09203 8 C 1 py Ryd( 3p) 0.00162 0.58807 9 C 1 pz Val( 2p) 1.19356 -0.09154 10 C 1 pz Ryd( 3p) 0.00148 0.60257 11 C 1 dxy Ryd( 3d) 0.00086 2.07667 12 C 1 dxz Ryd( 3d) 0.00032 1.87981 13 C 1 dyz Ryd( 3d) 0.00062 2.13431 14 C 1 dx2y2 Ryd( 3d) 0.00052 2.04625 15 C 1 dz2 Ryd( 3d) 0.00094 2.12943 16 C 2 S Cor( 1S) 1.99903 -10.11925 17 C 2 S Val( 2S) 1.04972 -0.29690 18 C 2 S Ryd( 3S) 0.00192 1.28716 19 C 2 S Ryd( 4S) 0.00001 4.23762 20 C 2 px Val( 2p) 1.03151 -0.12888 21 C 2 px Ryd( 3p) 0.00363 0.67222 22 C 2 py Val( 2p) 0.98119 -0.14015 23 C 2 py Ryd( 3p) 0.00448 0.74972 24 C 2 pz Val( 2p) 1.16993 -0.11801 25 C 2 pz Ryd( 3p) 0.00439 0.80319 26 C 2 dxy Ryd( 3d) 0.00133 2.03433 27 C 2 dxz Ryd( 3d) 0.00097 1.96937 28 C 2 dyz Ryd( 3d) 0.00086 2.14194 29 C 2 dx2y2 Ryd( 3d) 0.00079 2.09481 30 C 2 dz2 Ryd( 3d) 0.00111 2.06002 31 C 3 S Cor( 1S) 1.99913 -10.05998 32 C 3 S Val( 2S) 0.97041 -0.22931 33 C 3 S Ryd( 3S) 0.00120 1.50301 34 C 3 S Ryd( 4S) 0.00003 4.33007 35 C 3 px Val( 2p) 1.05966 -0.08550 36 C 3 px Ryd( 3p) 0.00183 0.72717 37 C 3 py Val( 2p) 1.14234 -0.09022 38 C 3 py Ryd( 3p) 0.00408 0.86620 39 C 3 pz Val( 2p) 1.08654 -0.08362 40 C 3 pz Ryd( 3p) 0.00270 0.77760 41 C 3 dxy Ryd( 3d) 0.00073 2.06979 42 C 3 dxz Ryd( 3d) 0.00065 2.13053 43 C 3 dyz Ryd( 3d) 0.00101 2.23996 44 C 3 dx2y2 Ryd( 3d) 0.00075 2.15457 45 C 3 dz2 Ryd( 3d) 0.00063 2.06814 46 C 4 S Cor( 1S) 1.99942 -10.04231 47 C 4 S Val( 2S) 1.09424 -0.24979 48 C 4 S Ryd( 3S) 0.00042 1.31471 49 C 4 S Ryd( 4S) 0.00002 4.21617 50 C 4 px Val( 2p) 1.24774 -0.08101 51 C 4 px Ryd( 3p) 0.00255 0.72621 52 C 4 py Val( 2p) 1.15246 -0.07225 53 C 4 py Ryd( 3p) 0.00125 0.59450 54 C 4 pz Val( 2p) 1.17586 -0.07609 55 C 4 pz Ryd( 3p) 0.00189 0.67025 56 C 4 dxy Ryd( 3d) 0.00062 2.01826 57 C 4 dxz Ryd( 3d) 0.00057 2.00321 58 C 4 dyz Ryd( 3d) 0.00066 2.17930 59 C 4 dx2y2 Ryd( 3d) 0.00074 2.12299 60 C 4 dz2 Ryd( 3d) 0.00070 2.03975 61 H 5 S Val( 1S) 0.76587 0.08781 62 H 5 S Ryd( 2S) 0.00087 0.66107 63 H 6 S Val( 1S) 0.75732 0.09875 64 H 6 S Ryd( 2S) 0.00122 0.71605 65 H 7 S Val( 1S) 0.76718 0.08674 66 H 7 S Ryd( 2S) 0.00088 0.66279 67 H 8 S Val( 1S) 0.74559 0.07804 68 H 8 S Ryd( 2S) 0.00228 0.68276 69 C 9 S Cor( 1S) 1.99932 -10.04876 70 C 9 S Val( 2S) 1.03002 -0.23138 71 C 9 S Ryd( 3S) 0.00091 1.39990 72 C 9 S Ryd( 4S) 0.00002 4.29223 73 C 9 px Val( 2p) 1.17697 -0.07696 74 C 9 px Ryd( 3p) 0.00298 0.74527 75 C 9 py Val( 2p) 1.15135 -0.07345 76 C 9 py Ryd( 3p) 0.00252 0.73811 77 C 9 pz Val( 2p) 1.08913 -0.06598 78 C 9 pz Ryd( 3p) 0.00209 0.69333 79 C 9 dxy Ryd( 3d) 0.00020 1.92267 80 C 9 dxz Ryd( 3d) 0.00067 2.14049 81 C 9 dyz Ryd( 3d) 0.00105 2.25041 82 C 9 dx2y2 Ryd( 3d) 0.00116 2.21600 83 C 9 dz2 Ryd( 3d) 0.00047 2.00715 84 H 10 S Val( 1S) 0.76321 0.08935 85 H 10 S Ryd( 2S) 0.00146 0.67287 86 H 11 S Val( 1S) 0.76775 0.09006 87 H 11 S Ryd( 2S) 0.00136 0.71367 88 C 12 S Cor( 1S) 1.99945 -10.03790 89 C 12 S Val( 2S) 1.09995 -0.24480 90 C 12 S Ryd( 3S) 0.00034 1.26445 91 C 12 S Ryd( 4S) 0.00001 4.24409 92 C 12 px Val( 2p) 1.24275 -0.06981 93 C 12 px Ryd( 3p) 0.00154 0.67454 94 C 12 py Val( 2p) 1.14398 -0.06298 95 C 12 py Ryd( 3p) 0.00104 0.59649 96 C 12 pz Val( 2p) 1.18779 -0.06783 97 C 12 pz Ryd( 3p) 0.00162 0.66234 98 C 12 dxy Ryd( 3d) 0.00015 1.86038 99 C 12 dxz Ryd( 3d) 0.00101 2.17222 100 C 12 dyz Ryd( 3d) 0.00077 2.20106 101 C 12 dx2y2 Ryd( 3d) 0.00106 2.21918 102 C 12 dz2 Ryd( 3d) 0.00028 1.88715 103 H 13 S Val( 1S) 0.77182 0.09576 104 H 13 S Ryd( 2S) 0.00089 0.69924 105 H 14 S Val( 1S) 0.76906 0.09320 106 H 14 S Ryd( 2S) 0.00088 0.65714 107 H 15 S Val( 1S) 0.76257 0.10532 108 H 15 S Ryd( 2S) 0.00145 0.71442 109 Br 16 S Cor( 1S) 2.00000 -476.66422 110 Br 16 S Cor( 2S) 1.99996 -66.83970 111 Br 16 S Cor( 3S) 1.99982 -9.46328 112 Br 16 S Val( 4S) 1.89437 -0.96934 113 Br 16 S Ryd( 5S) 0.00197 0.48346 114 Br 16 S Ryd( 6S) 0.00003 1.67157 115 Br 16 S Ryd( 8S) 0.00000 54.64043 116 Br 16 S Ryd( 7S) 0.00000 27.91234 117 Br 16 px Cor( 2p) 1.99999 -56.32769 118 Br 16 px Cor( 3p) 1.99996 -6.53397 119 Br 16 px Val( 4p) 1.66496 -0.25423 120 Br 16 px Ryd( 5p) 0.00144 0.66633 121 Br 16 py Cor( 2p) 1.99999 -56.32787 122 Br 16 py Cor( 3p) 1.99995 -6.53453 123 Br 16 py Val( 4p) 1.59755 -0.24914 124 Br 16 py Ryd( 5p) 0.00191 0.59536 125 Br 16 pz Cor( 2p) 2.00000 -56.32666 126 Br 16 pz Cor( 3p) 1.99998 -6.53103 127 Br 16 pz Val( 4p) 1.90519 -0.26758 128 Br 16 pz Ryd( 5p) 0.00104 0.58794 129 Br 16 dxy Cor( 3d) 1.99986 -2.62226 130 Br 16 dxy Ryd( 4d) 0.00181 0.91799 131 Br 16 dxz Cor( 3d) 1.99996 -2.61874 132 Br 16 dxz Ryd( 4d) 0.00069 0.67752 133 Br 16 dyz Cor( 3d) 1.99995 -2.61941 134 Br 16 dyz Ryd( 4d) 0.00091 0.69814 135 Br 16 dx2y2 Cor( 3d) 1.99997 -2.62240 136 Br 16 dx2y2 Ryd( 4d) 0.00095 0.69753 137 Br 16 dz2 Cor( 3d) 1.99996 -2.61798 138 Br 16 dz2 Ryd( 4d) 0.00080 0.67386 139 H 17 S Val( 1S) 0.73729 0.09569 140 H 17 S Ryd( 2S) 0.00215 0.62519 141 H 18 S Val( 1S) 0.74818 0.09056 142 H 18 S Ryd( 2S) 0.00108 0.64234 143 H 19 S Val( 1S) 0.75618 0.08561 144 H 19 S Ryd( 2S) 0.00110 0.69440 145 H 20 S Val( 1S) 0.76193 0.07038 146 H 20 S Ryd( 2S) 0.00117 0.65694 WARNING: Population inversion found on atom Br 16 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.69399 1.99935 4.68516 0.00948 6.69399 C 2 -0.25087 1.99903 4.23234 0.01949 6.25087 C 3 -0.27170 1.99913 4.25896 0.01361 6.27170 C 4 -0.67912 1.99942 4.67030 0.00941 6.67912 H 5 0.23326 0.00000 0.76587 0.00087 0.76674 H 6 0.24147 0.00000 0.75732 0.00122 0.75853 H 7 0.23194 0.00000 0.76718 0.00088 0.76806 H 8 0.25213 0.00000 0.74559 0.00228 0.74787 C 9 -0.45885 1.99932 4.44747 0.01206 6.45885 H 10 0.23533 0.00000 0.76321 0.00146 0.76467 H 11 0.23089 0.00000 0.76775 0.00136 0.76911 C 12 -0.68176 1.99945 4.67447 0.00783 6.68176 H 13 0.22729 0.00000 0.77182 0.00089 0.77271 H 14 0.23006 0.00000 0.76906 0.00088 0.76994 H 15 0.23598 0.00000 0.76257 0.00145 0.76402 Br 16 -0.07297 27.99936 7.06206 0.01155 35.07297 H 17 0.26056 0.00000 0.73729 0.00215 0.73944 H 18 0.25074 0.00000 0.74818 0.00108 0.74926 H 19 0.24271 0.00000 0.75618 0.00110 0.75729 H 20 0.23690 0.00000 0.76193 0.00117 0.76310 ======================================================================= * Total * 0.00000 39.99507 43.90469 0.10024 84.00000 Natural Population -------------------------------------------------------- Core 39.99507 ( 99.9877% of 40) Valence 43.90469 ( 99.7834% of 44) Natural Minimal Basis 83.89976 ( 99.8807% of 84) Natural Rydberg Basis 0.10024 ( 0.1193% of 84) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.59)3p( 0.01) C 2 [core]2S( 1.05)2p( 3.18)3p( 0.01)3d( 0.01) C 3 [core]2S( 0.97)2p( 3.29)3p( 0.01) C 4 [core]2S( 1.09)2p( 3.58)3p( 0.01) H 5 1S( 0.77) H 6 1S( 0.76) H 7 1S( 0.77) H 8 1S( 0.75) C 9 [core]2S( 1.03)2p( 3.42)3p( 0.01) H 10 1S( 0.76) H 11 1S( 0.77) C 12 [core]2S( 1.10)2p( 3.57) H 13 1S( 0.77) H 14 1S( 0.77) H 15 1S( 0.76) Br 16 [core]4S( 1.89)4p( 5.17)4d( 0.01) H 17 1S( 0.74) H 18 1S( 0.75) H 19 1S( 0.76) H 20 1S( 0.76) 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 83.64564 0.35436 20 19 0 3 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 39.99507 ( 99.988% of 40) Valence Lewis 43.65057 ( 99.206% of 44) ================== ============================ Total Lewis 83.64564 ( 99.578% of 84) ----------------------------------------------------- Valence non-Lewis 0.28609 ( 0.341% of 84) Rydberg non-Lewis 0.06827 ( 0.081% of 84) ================== ============================ Total non-Lewis 0.35436 ( 0.422% of 84) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99045) BD ( 1) C 1 - C 2 ( 48.67%) 0.6977* C 1 s( 27.90%)p 2.58( 72.06%)d 0.00( 0.05%) 0.0003 0.5280 -0.0132 0.0020 -0.0818 0.0098 -0.6740 -0.0072 0.5093 0.0102 0.0029 -0.0024 -0.0176 -0.0113 0.0009 ( 51.33%) 0.7164* C 2 s( 30.25%)p 2.30( 69.70%)d 0.00( 0.05%) 0.0001 0.5497 -0.0190 0.0002 0.0947 0.0132 0.6247 0.0181 -0.5452 -0.0049 0.0035 -0.0030 -0.0177 -0.0110 0.0023 2. (1.98887) BD ( 1) C 1 - H 18 ( 62.55%) 0.7909* C 1 s( 24.34%)p 3.11( 75.60%)d 0.00( 0.06%) -0.0000 0.4934 0.0016 -0.0005 0.8179 -0.0102 0.2944 0.0075 0.0104 -0.0111 0.0130 0.0015 0.0008 0.0167 -0.0124 ( 37.45%) 0.6120* H 18 s(100.00%) 1.0000 0.0008 3. (1.98912) BD ( 1) C 1 - H 19 ( 62.24%) 0.7889* C 1 s( 24.20%)p 3.13( 75.74%)d 0.00( 0.06%) 0.0000 -0.4919 -0.0040 0.0005 0.2115 -0.0093 0.2076 -0.0165 0.8181 0.0042 -0.0026 -0.0105 -0.0102 0.0001 -0.0195 ( 37.76%) 0.6145* H 19 s(100.00%) -1.0000 -0.0013 4. (1.97693) BD ( 1) C 1 - H 20 ( 61.81%) 0.7862* C 1 s( 23.55%)p 3.24( 76.39%)d 0.00( 0.06%) -0.0002 0.4853 0.0042 -0.0007 -0.5278 0.0094 0.6439 0.0105 0.2650 -0.0127 -0.0194 -0.0095 0.0104 -0.0025 -0.0081 ( 38.19%) 0.6180* H 20 s(100.00%) 1.0000 0.0018 5. (1.98172) BD ( 1) C 2 - C 3 ( 50.90%) 0.7134* C 2 s( 31.27%)p 2.20( 68.69%)d 0.00( 0.04%) -0.0002 -0.5591 0.0101 -0.0008 0.7577 0.0083 0.3315 -0.0008 -0.0523 -0.0098 -0.0125 0.0031 0.0013 -0.0129 0.0097 ( 49.10%) 0.7007* C 3 s( 26.01%)p 2.84( 73.94%)d 0.00( 0.05%) -0.0001 -0.5099 0.0087 -0.0005 -0.8119 -0.0068 -0.2336 -0.0015 0.1601 -0.0068 -0.0114 0.0051 0.0013 -0.0148 0.0112 6. (1.98312) BD ( 1) C 2 -Br 16 ( 44.96%) 0.6706* C 2 s( 13.57%)p 6.36( 86.31%)d 0.01( 0.13%) -0.0000 0.3671 0.0306 -0.0013 0.5465 -0.0110 -0.6808 0.0227 -0.3163 0.0165 -0.0275 -0.0123 0.0132 -0.0036 -0.0127 ( 55.04%) 0.7419*Br 16 s( 11.69%)p 7.53( 88.07%)d 0.02( 0.23%) 0.0000 0.0001 -0.0001 0.3397 -0.0393 0.0005 -0.0000 -0.0000 0.0000 -0.0001 -0.5983 -0.0274 0.0000 0.0001 0.6589 0.0349 0.0000 0.0000 0.2939 0.0170 -0.0000 -0.0378 -0.0000 -0.0164 0.0000 0.0175 -0.0000 -0.0034 0.0000 -0.0177 7. (1.98016) BD ( 1) C 2 - H 17 ( 63.31%) 0.7957* C 2 s( 25.00%)p 3.00( 74.91%)d 0.00( 0.08%) -0.0001 0.5000 0.0055 -0.0000 0.3416 0.0085 0.1837 -0.0000 0.7737 -0.0025 0.0046 0.0179 0.0091 0.0028 0.0200 ( 36.69%) 0.6057* H 17 s(100.00%) 1.0000 0.0042 8. (1.98421) BD ( 1) C 3 - C 4 ( 51.28%) 0.7161* C 3 s( 26.55%)p 2.76( 73.41%)d 0.00( 0.04%) 0.0000 0.5152 -0.0087 0.0006 -0.0253 -0.0090 -0.6758 0.0016 0.5259 0.0088 -0.0004 -0.0007 -0.0171 -0.0098 0.0030 ( 48.72%) 0.6980* C 4 s( 27.98%)p 2.57( 71.98%)d 0.00( 0.04%) 0.0003 0.5289 -0.0061 0.0028 0.0389 -0.0069 0.6544 0.0078 -0.5384 0.0040 0.0015 -0.0011 -0.0171 -0.0102 0.0020 9. (1.94978) BD ( 1) C 3 - H 8 ( 62.36%) 0.7897* C 3 s( 20.46%)p 3.88( 79.46%)d 0.00( 0.08%) -0.0004 0.4519 0.0189 -0.0015 -0.3976 -0.0007 0.6815 -0.0165 0.4146 -0.0044 -0.0149 -0.0091 0.0182 -0.0122 -0.0054 ( 37.64%) 0.6135* H 8 s(100.00%) 1.0000 0.0036 10. (1.98089) BD ( 1) C 3 - C 9 ( 51.06%) 0.7146* C 3 s( 27.02%)p 2.70( 72.94%)d 0.00( 0.04%) 0.0001 0.5198 -0.0052 0.0006 -0.4256 -0.0131 -0.1515 0.0075 -0.7246 0.0048 0.0020 0.0147 0.0041 0.0043 0.0111 ( 48.94%) 0.6995* C 9 s( 27.33%)p 2.66( 72.63%)d 0.00( 0.04%) 0.0003 0.5227 -0.0044 0.0017 0.5004 -0.0107 0.0942 0.0121 0.6832 0.0068 0.0033 0.0160 0.0038 0.0056 0.0102 11. (1.98931) BD ( 1) C 4 - H 5 ( 61.68%) 0.7854* C 4 s( 23.90%)p 3.18( 76.03%)d 0.00( 0.06%) 0.0000 -0.4889 -0.0004 0.0007 0.8299 -0.0079 0.2137 0.0096 -0.1602 -0.0111 -0.0099 0.0076 0.0015 -0.0187 0.0112 ( 38.32%) 0.6190* H 5 s(100.00%) -1.0000 -0.0005 12. (1.98958) BD ( 1) C 4 - H 6 ( 62.27%) 0.7891* C 4 s( 24.34%)p 3.11( 75.60%)d 0.00( 0.06%) 0.0000 -0.4934 -0.0029 0.0008 -0.4058 0.0031 0.6943 0.0101 0.3301 -0.0154 0.0161 0.0075 -0.0131 0.0088 0.0072 ( 37.73%) 0.6142* H 6 s(100.00%) -1.0000 -0.0021 13. (1.98973) BD ( 1) C 4 - H 7 ( 61.61%) 0.7849* C 4 s( 23.73%)p 3.21( 76.21%)d 0.00( 0.06%) -0.0000 0.4871 0.0010 -0.0008 0.3797 -0.0070 0.2077 -0.0157 0.7579 0.0043 0.0046 0.0164 0.0095 0.0033 0.0158 ( 38.39%) 0.6196* H 7 s(100.00%) 1.0000 0.0005 14. (1.98012) BD ( 1) C 9 - H 10 ( 61.81%) 0.7862* C 9 s( 22.37%)p 3.47( 77.56%)d 0.00( 0.07%) 0.0001 -0.4729 -0.0079 0.0012 0.8342 -0.0035 0.1005 -0.0113 -0.2634 0.0137 -0.0041 0.0137 0.0017 -0.0203 0.0097 ( 38.19%) 0.6180* H 10 s(100.00%) -1.0000 -0.0018 15. (1.98168) BD ( 1) C 9 - H 11 ( 61.64%) 0.7851* C 9 s( 22.89%)p 3.37( 77.04%)d 0.00( 0.07%) -0.0001 0.4784 0.0070 -0.0012 0.0290 -0.0167 0.7290 -0.0074 -0.4876 0.0017 0.0005 -0.0006 -0.0211 -0.0160 -0.0017 ( 38.36%) 0.6194* H 11 s(100.00%) 1.0000 0.0016 16. (1.99178) BD ( 1) C 9 - C 12 ( 50.71%) 0.7121* C 9 s( 27.41%)p 2.65( 72.56%)d 0.00( 0.04%) 0.0001 0.5233 -0.0137 0.0011 0.2273 -0.0073 -0.6696 -0.0071 -0.4744 -0.0184 -0.0060 -0.0050 0.0149 -0.0094 -0.0002 ( 49.29%) 0.7020* C 12 s( 27.76%)p 2.60( 72.20%)d 0.00( 0.04%) 0.0002 0.5268 -0.0099 0.0020 -0.1877 -0.0105 0.6603 0.0079 0.5006 -0.0022 -0.0061 -0.0042 0.0156 -0.0093 0.0005 17. (1.99083) BD ( 1) C 12 - H 13 ( 61.46%) 0.7840* C 12 s( 23.85%)p 3.19( 76.09%)d 0.00( 0.06%) -0.0000 -0.4883 -0.0036 0.0005 0.0404 -0.0027 0.7442 0.0067 -0.4530 0.0139 -0.0020 0.0010 0.0193 0.0158 0.0027 ( 38.54%) 0.6208* H 13 s(100.00%) -1.0000 -0.0007 18. (1.98862) BD ( 1) C 12 - H 14 ( 61.51%) 0.7843* C 12 s( 23.78%)p 3.20( 76.16%)d 0.00( 0.06%) 0.0000 -0.4876 -0.0013 0.0006 0.5695 -0.0089 0.0506 0.0093 0.6592 0.0003 -0.0018 -0.0217 -0.0015 -0.0095 -0.0087 ( 38.49%) 0.6204* H 14 s(100.00%) -1.0000 -0.0005 19. (1.99085) BD ( 1) C 12 - H 15 ( 62.05%) 0.7877* C 12 s( 24.61%)p 3.06( 75.33%)d 0.00( 0.06%) 0.0000 0.4960 0.0031 -0.0005 0.7986 -0.0034 0.0815 -0.0131 -0.3296 -0.0075 0.0035 -0.0151 -0.0017 0.0181 -0.0069 ( 37.95%) 0.6161* H 15 s(100.00%) 1.0000 0.0022 20. (1.99935) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0003 0.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 21. (1.99903) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0002 0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 22. (1.99913) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 -0.0002 0.0000 0.0003 -0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 23. (1.99942) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0002 -0.0000 0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 24. (1.99932) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0002 0.0000 0.0001 -0.0000 -0.0002 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 25. (1.99945) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 -0.0001 -0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 26. (2.00000) CR ( 1)Br 16 s(100.00%) 1.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 27. (1.99996) CR ( 2)Br 16 s(100.00%) -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 28. (1.99982) CR ( 3)Br 16 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 29. (1.99999) CR ( 4)Br 16 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 30. (1.99996) CR ( 5)Br 16 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0001 -0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 31. (1.99999) CR ( 6)Br 16 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 32. (1.99995) CR ( 7)Br 16 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0000 1.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 33. (2.00000) CR ( 8)Br 16 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 34. (1.99998) CR ( 9)Br 16 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 35. (1.99986) CR (10)Br 16 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 36. (1.99996) CR (11)Br 16 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 37. (1.99995) CR (12)Br 16 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 38. (1.99997) CR (13)Br 16 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 39. (1.99996) CR (14)Br 16 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 40. (1.99600) LP ( 1)Br 16 s( 88.33%)p 0.13( 11.67%)d 0.00( 0.00%) 0.0000 -0.0001 0.0000 0.9398 0.0075 -0.0003 0.0000 0.0000 0.0000 0.0001 0.2424 0.0023 -0.0000 -0.0001 -0.2194 -0.0047 -0.0000 -0.0000 -0.0987 -0.0021 0.0000 0.0015 0.0000 0.0005 -0.0000 -0.0004 0.0000 -0.0005 0.0000 0.0007 41. (1.98094) LP ( 2)Br 16 s( 0.02%)p99.99( 99.97%)d 0.66( 0.01%) 0.0000 0.0000 -0.0002 0.0140 0.0014 0.0016 -0.0002 -0.0000 -0.0000 -0.0000 -0.3599 0.0054 0.0000 0.0000 0.0804 -0.0016 -0.0000 0.0000 -0.9292 0.0120 0.0000 -0.0053 -0.0001 0.0056 0.0001 -0.0063 -0.0000 0.0020 0.0000 -0.0055 42. (1.97587) LP ( 3)Br 16 s( 0.08%)p99.99( 99.91%)d 0.16( 0.01%) 0.0000 -0.0000 -0.0001 0.0277 0.0005 0.0007 -0.0002 0.0000 -0.0000 0.0000 -0.6716 0.0082 -0.0000 0.0000 -0.7129 0.0084 0.0000 -0.0000 0.1989 -0.0023 -0.0000 -0.0007 0.0001 -0.0038 0.0000 -0.0013 -0.0002 0.0101 -0.0000 0.0015 43. (0.00235) RY*( 1) C 1 s( 0.11%)p99.99( 94.13%)d52.21( 5.76%) 0.0000 -0.0074 0.0318 0.0059 0.0199 0.9560 0.0052 -0.1489 -0.0006 -0.0694 -0.1944 0.1143 -0.0038 -0.0687 0.0447 44. (0.00190) RY*( 2) C 1 s( 1.14%)p77.86( 88.94%)d 8.68( 9.92%) 0.0000 -0.0043 0.1068 -0.0007 0.0070 0.1219 0.0079 0.6698 0.0132 0.6524 -0.0332 0.0898 -0.0369 0.0709 0.2892 45. (0.00048) RY*( 3) C 1 s( 47.93%)p 0.97( 46.31%)d 0.12( 5.75%) -0.0000 -0.0088 0.6921 0.0154 -0.0039 0.0572 -0.0183 0.4160 0.0144 -0.5350 0.2210 -0.0616 -0.0643 0.0270 -0.0068 46. (0.00026) RY*( 4) C 1 s( 21.59%)p 2.08( 44.94%)d 1.55( 33.47%) 0.0000 0.0114 0.4515 0.1089 -0.0099 0.0174 0.0187 -0.5481 -0.0021 0.3851 0.4668 0.0076 -0.2371 0.1070 0.2216 47. (0.00010) RY*( 5) C 1 s( 28.72%)p 0.39( 11.14%)d 2.09( 60.13%) -0.0000 0.0054 0.4632 0.2694 0.0079 -0.0830 -0.0135 -0.1031 -0.0088 0.3059 -0.4317 -0.0404 0.2878 -0.2115 -0.5346 48. (0.00003) RY*( 6) C 1 s( 4.75%)p 2.16( 10.28%)d17.89( 84.97%) 49. (0.00001) RY*( 7) C 1 s( 0.28%)p 1.98( 0.56%)d99.99( 99.16%) 50. (0.00000) RY*( 8) C 1 s( 0.42%)p 3.07( 1.29%)d99.99( 98.29%) 51. (0.00001) RY*( 9) C 1 s( 0.53%)p 0.60( 0.32%)d99.99( 99.15%) 52. (0.00000) RY*(10) C 1 s( 94.53%)p 0.02( 2.30%)d 0.03( 3.17%) 53. (0.00507) RY*( 1) C 2 s( 0.22%)p99.99( 95.00%)d21.48( 4.78%) -0.0000 -0.0061 0.0466 0.0038 -0.0110 0.0490 -0.0108 0.6231 0.0066 -0.7477 -0.0723 0.1875 -0.0344 -0.0356 -0.0706 54. (0.00381) RY*( 2) C 2 s( 3.34%)p26.14( 87.20%)d 2.84( 9.46%) -0.0000 -0.0161 0.1819 -0.0013 -0.0196 0.4093 0.0154 0.6360 0.0177 0.5468 -0.0978 -0.1725 0.1161 -0.1821 -0.0929 55. (0.00353) RY*( 3) C 2 s( 1.32%)p67.02( 88.75%)d 7.50( 9.93%) -0.0000 -0.0045 0.1146 0.0089 -0.0060 -0.8629 0.0340 0.3042 0.0121 0.2214 -0.2457 -0.0454 -0.0029 0.1449 -0.1257 56. (0.00081) RY*( 4) C 2 s( 52.19%)p 0.05( 2.53%)d 0.87( 45.28%) -0.0000 0.0043 0.7210 0.0463 -0.0272 0.0338 0.0202 -0.1363 -0.0210 -0.0629 -0.2168 0.1902 0.3993 0.0953 0.4485 57. (0.00050) RY*( 5) C 2 s( 5.93%)p 1.24( 7.35%)d14.62( 86.72%) 0.0000 -0.0029 0.2379 0.0522 0.0067 -0.2191 -0.0112 0.1178 -0.0092 0.1065 0.7789 0.2859 -0.1386 -0.3747 0.1383 58. (0.00043) RY*( 6) C 2 s( 0.13%)p34.78( 4.35%)d99.99( 95.52%) 0.0000 -0.0047 -0.0066 0.0344 0.0139 0.0341 -0.0018 0.2004 -0.0057 -0.0442 0.4441 -0.4354 0.0479 0.7034 0.2672 59. (0.00023) RY*( 7) C 2 s( 0.36%)p 2.29( 0.82%)d99.99( 98.82%) -0.0000 0.0026 0.0577 -0.0160 0.0063 0.0160 0.0185 -0.0842 -0.0057 -0.0217 0.2593 0.1739 0.6356 0.1798 -0.6741 60. (0.00014) RY*( 8) C 2 s( 30.91%)p 0.12( 3.72%)d 2.11( 65.37%) -0.0000 0.0028 0.5552 -0.0302 -0.0004 0.1428 0.0112 -0.1288 0.0083 -0.0031 -0.0131 0.0017 -0.6188 0.2592 -0.4510 61. (0.00003) RY*( 9) C 2 s( 19.57%)p 0.46( 9.01%)d 3.65( 71.42%) 62. (0.00001) RY*(10) C 2 s( 85.93%)p 0.02( 1.67%)d 0.14( 12.40%) 63. (0.00447) RY*( 1) C 3 s( 0.94%)p99.99( 93.72%)d 5.71( 5.34%) -0.0000 0.0030 0.0967 -0.0015 0.0057 0.3313 -0.0240 -0.8811 -0.0153 -0.2244 -0.0938 -0.0699 0.1781 -0.0774 -0.0453 64. (0.00270) RY*( 2) C 3 s( 0.18%)p99.99( 91.87%)d44.77( 7.95%) 0.0000 -0.0080 0.0384 0.0154 -0.0047 0.0329 0.0036 -0.2413 0.0050 0.9270 0.0477 0.1820 0.0809 0.1912 0.0318 65. (0.00130) RY*( 3) C 3 s( 1.14%)p76.87( 87.25%)d10.23( 11.61%) -0.0000 0.0076 0.1062 0.0036 -0.0026 0.8709 -0.0024 0.3306 -0.0014 0.0693 -0.1772 0.1093 -0.0285 -0.1722 0.2057 66. (0.00063) RY*( 4) C 3 s( 84.86%)p 0.06( 4.74%)d 0.12( 10.40%) -0.0000 0.0009 0.9184 0.0717 0.0188 -0.2065 -0.0157 0.0637 -0.0097 0.0025 -0.2617 0.1096 0.0307 -0.1228 -0.0867 67. (0.00038) RY*( 5) C 3 s( 1.92%)p 3.98( 7.63%)d47.17( 90.45%) 0.0000 0.0018 0.1383 0.0072 -0.0165 0.2356 -0.0130 0.1416 -0.0003 0.0166 0.5486 -0.1212 0.2710 0.0123 -0.7178 68. (0.00031) RY*( 6) C 3 s( 6.50%)p 0.24( 1.57%)d14.15( 91.93%) 0.0000 0.0008 0.2518 0.0391 -0.0044 0.0259 0.0029 -0.0478 -0.0072 0.1126 0.4656 -0.6708 -0.2376 -0.1131 0.4281 69. (0.00021) RY*( 7) C 3 s( 0.05%)p46.04( 2.43%)d99.99( 97.51%) 0.0000 0.0009 -0.0108 0.0203 -0.0152 0.1240 0.0049 -0.0561 -0.0099 0.0740 -0.3455 -0.3056 -0.6946 0.2939 -0.4400 70. (0.00011) RY*( 8) C 3 s( 1.46%)p 2.54( 3.71%)d64.78( 94.82%) 0.0000 0.0028 0.1012 0.0662 -0.0055 0.0854 -0.0146 0.1206 0.0102 -0.1224 -0.1609 -0.2744 0.4255 0.7988 0.1672 71. (0.00009) RY*( 9) C 3 s( 4.49%)p 1.59( 7.15%)d19.70( 88.36%) 72. (0.00002) RY*(10) C 3 s( 98.44%)p 0.00( 0.16%)d 0.01( 1.39%) 73. (0.00283) RY*( 1) C 4 s( 0.08%)p99.99( 92.79%)d87.63( 7.13%) 0.0000 -0.0026 0.0284 0.0007 -0.0153 -0.8683 -0.0056 -0.2869 -0.0065 -0.3022 -0.1689 0.1621 -0.0076 0.0119 0.1277 74. (0.00184) RY*( 2) C 4 s( 5.37%)p15.30( 82.23%)d 2.31( 12.39%) 0.0000 -0.0113 0.2315 0.0018 -0.0060 -0.3645 0.0091 0.2764 0.0112 0.7828 -0.1571 -0.0018 0.0778 -0.1888 -0.2399 75. (0.00055) RY*( 3) C 4 s( 35.31%)p 1.54( 54.28%)d 0.29( 10.41%) -0.0000 -0.0120 0.5941 -0.0058 0.0050 0.1266 0.0096 -0.6786 -0.0143 0.2567 0.1902 -0.0914 -0.1061 0.1519 0.1590 76. (0.00015) RY*( 4) C 4 s( 55.35%)p 0.77( 42.50%)d 0.04( 2.15%) 0.0000 0.0141 0.7202 0.1860 -0.0003 -0.0246 -0.0091 0.5420 0.0037 -0.3612 0.0713 0.0121 -0.0662 0.0025 0.1091 77. (0.00005) RY*( 5) C 4 s( 0.72%)p10.15( 7.30%)d99.99( 91.98%) 78. (0.00002) RY*( 6) C 4 s( 2.80%)p 0.46( 1.29%)d34.29( 95.91%) 79. (0.00001) RY*( 7) C 4 s( 0.07%)p 2.59( 0.19%)d99.99( 99.73%) 80. (0.00001) RY*( 8) C 4 s( 0.22%)p24.72( 5.46%)d99.99( 94.32%) 81. (0.00000) RY*( 9) C 4 s( 96.04%)p 0.02( 1.65%)d 0.02( 2.31%) 82. (0.00001) RY*(10) C 4 s( 4.08%)p 3.07( 12.50%)d20.46( 83.42%) 83. (0.00087) RY*( 1) H 5 s(100.00%) -0.0005 1.0000 84. (0.00122) RY*( 1) H 6 s(100.00%) -0.0021 1.0000 85. (0.00088) RY*( 1) H 7 s(100.00%) -0.0005 1.0000 86. (0.00229) RY*( 1) H 8 s(100.00%) -0.0036 1.0000 87. (0.00408) RY*( 1) C 9 s( 0.37%)p99.99( 93.60%)d16.48( 6.03%) 0.0000 -0.0023 0.0602 0.0051 -0.0189 -0.6549 -0.0185 -0.5346 0.0126 0.4696 -0.0300 0.0672 -0.1108 -0.1897 0.0815 88. (0.00185) RY*( 2) C 9 s( 0.53%)p99.99( 84.28%)d28.61( 15.19%) 0.0000 -0.0131 0.0715 0.0048 -0.0063 -0.6183 0.0025 0.6745 -0.0103 -0.0733 0.1154 0.0043 0.3334 -0.0725 0.1488 89. (0.00089) RY*( 3) C 9 s( 0.21%)p99.99( 89.93%)d46.21( 9.85%) -0.0000 0.0118 0.0441 -0.0072 0.0007 0.2622 -0.0112 0.4061 -0.0100 0.8157 -0.1381 -0.1981 -0.0630 -0.0979 -0.1633 90. (0.00065) RY*( 4) C 9 s( 84.55%)p 0.02( 1.87%)d 0.16( 13.58%) -0.0000 -0.0004 0.9178 0.0555 0.0190 -0.0600 -0.0132 0.0216 -0.0009 -0.1185 -0.1337 -0.0710 -0.2003 0.1670 -0.2120 91. (0.00026) RY*( 5) C 9 s( 0.02%)p 9.82( 0.24%)d99.99( 99.74%) -0.0000 -0.0001 0.0150 -0.0043 -0.0048 0.0174 -0.0063 0.0400 0.0041 -0.0201 0.4066 0.4838 0.0062 -0.3977 -0.6632 92. (0.00014) RY*( 6) C 9 s( 0.65%)p11.60( 7.54%)d99.99( 91.81%) 0.0000 0.0039 0.0788 0.0167 -0.0058 0.0803 -0.0117 0.1100 -0.0240 0.2369 0.3474 0.6124 -0.2292 0.4805 0.3727 93. (0.00004) RY*( 7) C 9 s( 32.53%)p 0.35( 11.23%)d 1.73( 56.24%) 94. (0.00001) RY*( 8) C 9 s( 5.83%)p 0.03( 0.18%)d16.13( 93.99%) 95. (0.00001) RY*( 9) C 9 s( 12.99%)p 0.44( 5.69%)d 6.26( 81.31%) 96. (0.00000) RY*(10) C 9 s( 62.32%)p 0.09( 5.65%)d 0.51( 32.03%) 97. (0.00146) RY*( 1) H 10 s(100.00%) -0.0018 1.0000 98. (0.00136) RY*( 1) H 11 s(100.00%) -0.0016 1.0000 99. (0.00207) RY*( 1) C 12 s( 3.60%)p24.67( 88.72%)d 2.13( 7.68%) 0.0000 -0.0084 0.1893 0.0090 -0.0119 -0.6495 0.0021 0.0463 -0.0117 -0.6804 -0.1478 -0.1152 -0.1034 -0.0127 -0.1755 100. (0.00141) RY*( 2) C 12 s( 0.00%)p 1.00( 78.25%)d 0.28( 21.75%) -0.0000 0.0006 0.0009 -0.0006 0.0111 0.5323 0.0104 0.5260 -0.0095 -0.4713 0.1121 0.2246 -0.0964 -0.3441 -0.1637 101. (0.00039) RY*( 3) C 12 s( 7.14%)p12.00( 85.62%)d 1.02( 7.24%) -0.0000 -0.0116 0.2600 -0.0601 -0.0006 0.3447 0.0148 -0.7511 0.0142 -0.4157 0.1320 0.1512 0.1182 -0.0005 0.1349 102. (0.00016) RY*( 4) C 12 s( 66.96%)p 0.18( 11.79%)d 0.32( 21.25%) -0.0000 0.0056 0.7938 0.1988 0.0076 -0.1289 0.0001 0.2614 0.0075 0.1813 0.2303 0.2764 0.1323 0.0527 0.2506 103. (0.00006) RY*( 5) C 12 s( 22.13%)p 0.49( 10.81%)d 3.03( 67.06%) 104. (0.00000) RY*( 6) C 12 s( 1.14%)p 1.01( 1.15%)d85.83( 97.71%) 105. (0.00000) RY*( 7) C 12 s( 98.38%)p 0.01( 1.47%)d 0.00( 0.16%) 106. (0.00001) RY*( 8) C 12 s( 0.44%)p11.70( 5.11%)d99.99( 94.45%) 107. (0.00001) RY*( 9) C 12 s( 0.01%)p 1.00( 12.26%)d 7.16( 87.73%) 108. (0.00001) RY*(10) C 12 s( 0.23%)p22.23( 5.04%)d99.99( 94.73%) 109. (0.00089) RY*( 1) H 13 s(100.00%) -0.0007 1.0000 110. (0.00089) RY*( 1) H 14 s(100.00%) -0.0005 1.0000 111. (0.00145) RY*( 1) H 15 s(100.00%) -0.0022 1.0000 112. (0.00142) RY*( 1)Br 16 s( 1.87%)p17.96( 33.56%)d34.56( 64.57%) -0.0000 -0.0000 0.0000 0.0041 0.1361 -0.0087 -0.0089 -0.0001 0.0000 0.0000 -0.0113 0.2074 0.0000 0.0000 0.0124 -0.2618 -0.0000 -0.0000 0.0041 0.4730 -0.0000 0.2689 0.0000 -0.3014 0.0000 0.4945 -0.0000 0.0799 0.0000 0.4813 113. (0.00126) RY*( 2)Br 16 s( 1.13%)p32.93( 37.34%)d54.25( 61.52%) -0.0000 -0.0000 0.0000 0.0024 0.1036 0.0242 0.0030 -0.0004 0.0000 0.0000 -0.0066 -0.3843 0.0000 0.0000 0.0091 -0.4714 -0.0000 -0.0000 0.0039 -0.0581 -0.0000 -0.0051 0.0000 -0.1450 0.0000 -0.1628 0.0000 0.7458 0.0000 -0.1074 114. (0.00089) RY*( 3)Br 16 s( 29.50%)p 1.93( 57.04%)d 0.46( 13.47%) -0.0000 -0.0000 0.0000 0.0158 0.5328 0.1042 0.0008 -0.0009 0.0000 0.0000 -0.0430 0.5294 0.0000 0.0000 0.0480 -0.4076 -0.0000 -0.0000 0.0226 -0.3454 -0.0000 0.2056 0.0000 0.1895 0.0000 -0.2136 0.0000 -0.1018 0.0000 -0.0216 115. (0.00020) RY*( 4)Br 16 s( 0.38%)p16.52( 6.33%)d99.99( 93.29%) -0.0000 0.0000 -0.0000 -0.0018 -0.0177 0.0588 0.0071 -0.0020 -0.0000 0.0000 0.0062 0.1500 -0.0000 -0.0000 -0.0028 0.0304 0.0000 0.0000 -0.0001 0.1996 0.0000 0.1410 -0.0000 -0.7650 -0.0000 -0.4547 0.0000 -0.1774 -0.0000 -0.2991 116. (0.00011) RY*( 5)Br 16 s( 8.14%)p 2.72( 22.12%)d 8.57( 69.74%) 0.0000 -0.0000 0.0000 0.0081 0.2023 -0.1994 0.0230 -0.0080 0.0000 0.0000 -0.0181 -0.3670 0.0000 0.0000 0.0162 0.2879 -0.0000 -0.0000 0.0040 0.0553 -0.0000 0.7692 0.0000 0.1734 0.0000 -0.2417 -0.0000 -0.0202 0.0000 0.1296 117. (0.00007) RY*( 6)Br 16 s( 0.75%)p 2.88( 2.16%)d99.99( 97.10%) 118. (0.00003) RY*( 7)Br 16 s( 50.46%)p 0.44( 22.10%)d 0.54( 27.44%) 119. (0.00000) RY*( 8)Br 16 s( 99.98%)p 0.00( 0.01%)d 0.00( 0.01%) 120. (0.00001) RY*( 9)Br 16 s( 2.67%)p23.28( 62.15%)d13.18( 35.19%) 121. (0.00001) RY*(10)Br 16 s( 93.15%)p 0.02( 1.84%)d 0.05( 5.01%) 122. (0.00001) RY*(11)Br 16 s( 11.95%)p 4.66( 55.72%)d 2.70( 32.32%) 123. (0.00000) RY*(12)Br 16 s( 99.90%)p 0.00( 0.01%)d 0.00( 0.09%) 124. (0.00216) RY*( 1) H 17 s(100.00%) -0.0042 1.0000 125. (0.00108) RY*( 1) H 18 s(100.00%) -0.0008 1.0000 126. (0.00111) RY*( 1) H 19 s(100.00%) -0.0013 1.0000 127. (0.00118) RY*( 1) H 20 s(100.00%) -0.0018 1.0000 128. (0.01421) BD*( 1) C 1 - C 2 ( 51.33%) 0.7164* C 1 s( 27.90%)p 2.58( 72.06%)d 0.00( 0.05%) 0.0003 0.5280 -0.0132 0.0020 -0.0818 0.0098 -0.6740 -0.0072 0.5093 0.0102 0.0029 -0.0024 -0.0176 -0.0113 0.0009 ( 48.67%) -0.6977* C 2 s( 30.25%)p 2.30( 69.70%)d 0.00( 0.05%) 0.0001 0.5497 -0.0190 0.0002 0.0947 0.0132 0.6247 0.0181 -0.5452 -0.0049 0.0035 -0.0030 -0.0177 -0.0110 0.0023 129. (0.00535) BD*( 1) C 1 - H 18 ( 37.45%) 0.6120* C 1 s( 24.34%)p 3.11( 75.60%)d 0.00( 0.06%) 0.0000 -0.4934 -0.0016 0.0005 -0.8179 0.0102 -0.2944 -0.0075 -0.0104 0.0111 -0.0130 -0.0015 -0.0008 -0.0167 0.0124 ( 62.55%) -0.7909* H 18 s(100.00%) -1.0000 -0.0008 130. (0.00813) BD*( 1) C 1 - H 19 ( 37.76%) 0.6145* C 1 s( 24.20%)p 3.13( 75.74%)d 0.00( 0.06%) -0.0000 0.4919 0.0040 -0.0005 -0.2115 0.0093 -0.2076 0.0165 -0.8181 -0.0042 0.0026 0.0105 0.0102 -0.0001 0.0195 ( 62.24%) -0.7889* H 19 s(100.00%) 1.0000 0.0013 131. (0.01123) BD*( 1) C 1 - H 20 ( 38.19%) 0.6180* C 1 s( 23.55%)p 3.24( 76.39%)d 0.00( 0.06%) 0.0002 -0.4853 -0.0042 0.0007 0.5278 -0.0094 -0.6439 -0.0105 -0.2650 0.0127 0.0194 0.0095 -0.0104 0.0025 0.0081 ( 61.81%) -0.7862* H 20 s(100.00%) -1.0000 -0.0018 132. (0.03553) BD*( 1) C 2 - C 3 ( 49.10%) 0.7007* C 2 s( 31.27%)p 2.20( 68.69%)d 0.00( 0.04%) 0.0002 0.5591 -0.0101 0.0008 -0.7577 -0.0083 -0.3315 0.0008 0.0523 0.0098 0.0125 -0.0031 -0.0013 0.0129 -0.0097 ( 50.90%) -0.7134* C 3 s( 26.01%)p 2.84( 73.94%)d 0.00( 0.05%) 0.0001 0.5099 -0.0087 0.0005 0.8119 0.0068 0.2336 0.0015 -0.1601 0.0068 0.0114 -0.0051 -0.0013 0.0148 -0.0112 133. (0.05648) BD*( 1) C 2 -Br 16 ( 55.04%) 0.7419* C 2 s( 13.57%)p 6.36( 86.31%)d 0.01( 0.13%) -0.0000 0.3671 0.0306 -0.0013 0.5465 -0.0110 -0.6808 0.0227 -0.3163 0.0165 -0.0275 -0.0123 0.0132 -0.0036 -0.0127 ( 44.96%) -0.6706*Br 16 s( 11.69%)p 7.53( 88.07%)d 0.02( 0.23%) 0.0000 0.0001 -0.0001 0.3397 -0.0393 0.0005 -0.0000 -0.0000 0.0000 -0.0001 -0.5983 -0.0274 0.0000 0.0001 0.6589 0.0349 0.0000 0.0000 0.2939 0.0170 -0.0000 -0.0378 -0.0000 -0.0164 0.0000 0.0175 -0.0000 -0.0034 0.0000 -0.0177 134. (0.01699) BD*( 1) C 2 - H 17 ( 36.69%) 0.6057* C 2 s( 25.00%)p 3.00( 74.91%)d 0.00( 0.08%) 0.0001 -0.5000 -0.0055 0.0000 -0.3416 -0.0085 -0.1837 0.0000 -0.7737 0.0025 -0.0046 -0.0179 -0.0091 -0.0028 -0.0200 ( 63.31%) -0.7957* H 17 s(100.00%) -1.0000 -0.0042 135. (0.01428) BD*( 1) C 3 - C 4 ( 48.72%) 0.6980* C 3 s( 26.55%)p 2.76( 73.41%)d 0.00( 0.04%) -0.0000 -0.5152 0.0087 -0.0006 0.0253 0.0090 0.6758 -0.0016 -0.5259 -0.0088 0.0004 0.0007 0.0171 0.0098 -0.0030 ( 51.28%) -0.7161* C 4 s( 27.98%)p 2.57( 71.98%)d 0.00( 0.04%) -0.0003 -0.5289 0.0061 -0.0028 -0.0389 0.0069 -0.6544 -0.0078 0.5384 -0.0040 -0.0015 0.0011 0.0171 0.0102 -0.0020 136. (0.01866) BD*( 1) C 3 - H 8 ( 37.64%) 0.6135* C 3 s( 20.46%)p 3.88( 79.46%)d 0.00( 0.08%) 0.0004 -0.4519 -0.0189 0.0015 0.3976 0.0007 -0.6815 0.0165 -0.4146 0.0044 0.0149 0.0091 -0.0182 0.0122 0.0054 ( 62.36%) -0.7897* H 8 s(100.00%) -1.0000 -0.0036 137. (0.02525) BD*( 1) C 3 - C 9 ( 48.94%) 0.6995* C 3 s( 27.02%)p 2.70( 72.94%)d 0.00( 0.04%) -0.0001 -0.5198 0.0052 -0.0006 0.4256 0.0131 0.1515 -0.0075 0.7246 -0.0048 -0.0020 -0.0147 -0.0041 -0.0043 -0.0111 ( 51.06%) -0.7146* C 9 s( 27.33%)p 2.66( 72.63%)d 0.00( 0.04%) -0.0003 -0.5227 0.0044 -0.0017 -0.5004 0.0107 -0.0942 -0.0121 -0.6832 -0.0068 -0.0033 -0.0160 -0.0038 -0.0056 -0.0102 138. (0.00579) BD*( 1) C 4 - H 5 ( 38.32%) 0.6190* C 4 s( 23.90%)p 3.18( 76.03%)d 0.00( 0.06%) -0.0000 0.4889 0.0004 -0.0007 -0.8299 0.0079 -0.2137 -0.0096 0.1602 0.0111 0.0099 -0.0076 -0.0015 0.0187 -0.0112 ( 61.68%) -0.7854* H 5 s(100.00%) 1.0000 0.0005 139. (0.01072) BD*( 1) C 4 - H 6 ( 37.73%) 0.6142* C 4 s( 24.34%)p 3.11( 75.60%)d 0.00( 0.06%) -0.0000 0.4934 0.0029 -0.0008 0.4058 -0.0031 -0.6943 -0.0101 -0.3301 0.0154 -0.0161 -0.0075 0.0131 -0.0088 -0.0072 ( 62.27%) -0.7891* H 6 s(100.00%) 1.0000 0.0021 140. (0.00543) BD*( 1) C 4 - H 7 ( 38.39%) 0.6196* C 4 s( 23.73%)p 3.21( 76.21%)d 0.00( 0.06%) 0.0000 -0.4871 -0.0010 0.0008 -0.3797 0.0070 -0.2077 0.0157 -0.7579 -0.0043 -0.0046 -0.0164 -0.0095 -0.0033 -0.0158 ( 61.61%) -0.7849* H 7 s(100.00%) -1.0000 -0.0005 141. (0.01125) BD*( 1) C 9 - H 10 ( 38.19%) 0.6180* C 9 s( 22.37%)p 3.47( 77.56%)d 0.00( 0.07%) -0.0001 0.4729 0.0079 -0.0012 -0.8342 0.0035 -0.1005 0.0113 0.2634 -0.0137 0.0041 -0.0137 -0.0017 0.0203 -0.0097 ( 61.81%) -0.7862* H 10 s(100.00%) 1.0000 0.0018 142. (0.01215) BD*( 1) C 9 - H 11 ( 38.36%) 0.6194* C 9 s( 22.89%)p 3.37( 77.04%)d 0.00( 0.07%) 0.0001 -0.4784 -0.0070 0.0012 -0.0290 0.0167 -0.7290 0.0074 0.4876 -0.0017 -0.0005 0.0006 0.0211 0.0160 0.0017 ( 61.64%) -0.7851* H 11 s(100.00%) -1.0000 -0.0016 143. (0.01014) BD*( 1) C 9 - C 12 ( 49.29%) 0.7020* C 9 s( 27.41%)p 2.65( 72.56%)d 0.00( 0.04%) -0.0001 -0.5233 0.0137 -0.0011 -0.2273 0.0073 0.6696 0.0071 0.4744 0.0184 0.0060 0.0050 -0.0149 0.0094 0.0002 ( 50.71%) -0.7121* C 12 s( 27.76%)p 2.60( 72.20%)d 0.00( 0.04%) -0.0002 -0.5268 0.0099 -0.0020 0.1877 0.0105 -0.6603 -0.0079 -0.5006 0.0022 0.0061 0.0042 -0.0156 0.0093 -0.0005 144. (0.00740) BD*( 1) C 12 - H 13 ( 38.54%) 0.6208* C 12 s( 23.85%)p 3.19( 76.09%)d 0.00( 0.06%) 0.0000 0.4883 0.0036 -0.0005 -0.0404 0.0027 -0.7442 -0.0067 0.4530 -0.0139 0.0020 -0.0010 -0.0193 -0.0158 -0.0027 ( 61.46%) -0.7840* H 13 s(100.00%) 1.0000 0.0007 145. (0.00585) BD*( 1) C 12 - H 14 ( 38.49%) 0.6204* C 12 s( 23.78%)p 3.20( 76.16%)d 0.00( 0.06%) -0.0000 0.4876 0.0013 -0.0006 -0.5695 0.0089 -0.0506 -0.0093 -0.6592 -0.0003 0.0018 0.0217 0.0015 0.0095 0.0087 ( 61.51%) -0.7843* H 14 s(100.00%) 1.0000 0.0005 146. (0.01124) BD*( 1) C 12 - H 15 ( 37.95%) 0.6161* C 12 s( 24.61%)p 3.06( 75.33%)d 0.00( 0.06%) -0.0000 -0.4960 -0.0031 0.0005 -0.7986 0.0034 -0.0815 0.0131 0.3296 0.0075 -0.0035 0.0151 0.0017 -0.0181 0.0069 ( 62.05%) -0.7877* H 15 s(100.00%) -1.0000 -0.0022 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 52.1 262.6 52.8 264.0 1.3 130.2 80.5 2.8 5. BD ( 1) C 2 - C 3 82.5 199.6 85.7 203.3 4.9 100.2 16.0 4.5 6. BD ( 1) C 2 -Br 16 107.9 311.4 109.5 309.1 2.6 -- -- -- 7. BD ( 1) C 2 - H 17 26.1 29.6 27.1 27.7 1.4 -- -- -- 9. BD ( 1) C 3 - H 8 62.4 119.3 62.1 120.9 1.4 -- -- -- 10. BD ( 1) C 3 - C 9 145.7 195.0 147.3 198.2 2.4 36.0 12.2 2.3 16. BD ( 1) C 9 - C 12 125.5 286.7 124.7 288.0 1.3 -- -- -- 41. LP ( 2)Br 16 -- -- 158.4 167.5 -- -- -- -- 42. LP ( 3)Br 16 -- -- 78.5 226.7 -- -- -- -- 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 / 64. RY*( 2) C 3 0.79 1.55 0.031 1. BD ( 1) C 1 - C 2 /129. BD*( 1) C 1 - H 18 0.62 1.09 0.023 1. BD ( 1) C 1 - C 2 /130. BD*( 1) C 1 - H 19 0.63 1.08 0.023 1. BD ( 1) C 1 - C 2 /132. BD*( 1) C 2 - C 3 0.96 0.99 0.028 1. BD ( 1) C 1 - C 2 /134. BD*( 1) C 2 - H 17 0.66 1.09 0.024 1. BD ( 1) C 1 - C 2 /135. BD*( 1) C 3 - C 4 1.83 1.01 0.038 2. BD ( 1) C 1 - H 18 /132. BD*( 1) C 2 - C 3 3.49 0.87 0.049 3. BD ( 1) C 1 - H 19 / 54. RY*( 2) C 2 0.67 1.41 0.028 3. BD ( 1) C 1 - H 19 /134. BD*( 1) C 2 - H 17 2.50 0.97 0.044 4. BD ( 1) C 1 - H 20 /133. BD*( 1) C 2 -Br 16 5.65 0.55 0.050 5. BD ( 1) C 2 - C 3 / 43. RY*( 1) C 1 0.84 1.43 0.031 5. BD ( 1) C 2 - C 3 / 73. RY*( 1) C 4 0.82 1.47 0.031 5. BD ( 1) C 2 - C 3 / 87. RY*( 1) C 9 0.84 1.64 0.033 5. BD ( 1) C 2 - C 3 /128. BD*( 1) C 1 - C 2 0.74 0.99 0.024 5. BD ( 1) C 2 - C 3 /129. BD*( 1) C 1 - H 18 1.22 1.07 0.032 5. BD ( 1) C 2 - C 3 /134. BD*( 1) C 2 - H 17 0.59 1.08 0.023 5. BD ( 1) C 2 - C 3 /135. BD*( 1) C 3 - C 4 0.70 1.00 0.024 5. BD ( 1) C 2 - C 3 /137. BD*( 1) C 3 - C 9 0.86 1.00 0.026 5. BD ( 1) C 2 - C 3 /138. BD*( 1) C 4 - H 5 1.26 1.07 0.033 5. BD ( 1) C 2 - C 3 /141. BD*( 1) C 9 - H 10 0.92 1.07 0.028 6. BD ( 1) C 2 -Br 16 / 63. RY*( 1) C 3 0.65 1.59 0.029 6. BD ( 1) C 2 -Br 16 /131. BD*( 1) C 1 - H 20 2.61 0.98 0.045 6. BD ( 1) C 2 -Br 16 /136. BD*( 1) C 3 - H 8 1.65 0.98 0.036 7. BD ( 1) C 2 - H 17 / 44. RY*( 2) C 1 0.74 1.35 0.028 7. BD ( 1) C 2 - H 17 / 64. RY*( 2) C 3 0.70 1.44 0.028 7. BD ( 1) C 2 - H 17 /130. BD*( 1) C 1 - H 19 2.77 0.97 0.046 7. BD ( 1) C 2 - H 17 /133. BD*( 1) C 2 -Br 16 0.78 0.57 0.019 7. BD ( 1) C 2 - H 17 /137. BD*( 1) C 3 - C 9 3.81 0.90 0.052 8. BD ( 1) C 3 - C 4 / 53. RY*( 1) C 2 0.54 1.38 0.024 8. BD ( 1) C 3 - C 4 / 55. RY*( 3) C 2 0.55 1.44 0.025 8. BD ( 1) C 3 - C 4 / 87. RY*( 1) C 9 0.56 1.61 0.027 8. BD ( 1) C 3 - C 4 /128. BD*( 1) C 1 - C 2 2.22 0.96 0.041 8. BD ( 1) C 3 - C 4 /132. BD*( 1) C 2 - C 3 0.72 0.95 0.023 8. BD ( 1) C 3 - C 4 /136. BD*( 1) C 3 - H 8 0.73 1.02 0.024 8. BD ( 1) C 3 - C 4 /137. BD*( 1) C 3 - C 9 0.76 0.97 0.024 8. BD ( 1) C 3 - C 4 /139. BD*( 1) C 4 - H 6 0.55 1.05 0.021 8. BD ( 1) C 3 - C 4 /142. BD*( 1) C 9 - H 11 1.40 1.04 0.034 9. BD ( 1) C 3 - H 8 / 54. RY*( 2) C 2 0.52 1.39 0.024 9. BD ( 1) C 3 - H 8 / 74. RY*( 2) C 4 0.60 1.41 0.026 9. BD ( 1) C 3 - H 8 / 88. RY*( 2) C 9 0.64 1.41 0.027 9. BD ( 1) C 3 - H 8 /133. BD*( 1) C 2 -Br 16 8.06 0.52 0.058 9. BD ( 1) C 3 - H 8 /139. BD*( 1) C 4 - H 6 3.00 0.94 0.048 9. BD ( 1) C 3 - H 8 /143. BD*( 1) C 9 - C 12 4.08 0.87 0.054 10. BD ( 1) C 3 - C 9 / 53. RY*( 1) C 2 0.67 1.38 0.027 10. BD ( 1) C 3 - C 9 / 73. RY*( 1) C 4 0.53 1.44 0.025 10. BD ( 1) C 3 - C 9 / 99. RY*( 1) C 12 0.85 1.44 0.031 10. BD ( 1) C 3 - C 9 /132. BD*( 1) C 2 - C 3 0.84 0.95 0.025 10. BD ( 1) C 3 - C 9 /134. BD*( 1) C 2 - H 17 1.13 1.05 0.031 10. BD ( 1) C 3 - C 9 /135. BD*( 1) C 3 - C 4 0.79 0.97 0.025 10. BD ( 1) C 3 - C 9 /136. BD*( 1) C 3 - H 8 0.53 1.01 0.021 10. BD ( 1) C 3 - C 9 /140. BD*( 1) C 4 - H 7 1.45 1.04 0.035 10. BD ( 1) C 3 - C 9 /142. BD*( 1) C 9 - H 11 0.51 1.04 0.021 10. BD ( 1) C 3 - C 9 /143. BD*( 1) C 9 - C 12 0.62 0.98 0.022 10. BD ( 1) C 3 - C 9 /145. BD*( 1) C 12 - H 14 1.19 1.04 0.032 11. BD ( 1) C 4 - H 5 /132. BD*( 1) C 2 - C 3 3.42 0.85 0.049 12. BD ( 1) C 4 - H 6 / 64. RY*( 2) C 3 0.75 1.41 0.029 12. BD ( 1) C 4 - H 6 /136. BD*( 1) C 3 - H 8 2.40 0.92 0.042 13. BD ( 1) C 4 - H 7 /137. BD*( 1) C 3 - C 9 3.29 0.87 0.048 14. BD ( 1) C 9 - H 10 /100. RY*( 2) C 12 0.58 1.48 0.026 14. BD ( 1) C 9 - H 10 /132. BD*( 1) C 2 - C 3 4.36 0.84 0.054 14. BD ( 1) C 9 - H 10 /146. BD*( 1) C 12 - H 15 2.87 0.95 0.047 15. BD ( 1) C 9 - H 11 /100. RY*( 2) C 12 0.58 1.48 0.026 15. BD ( 1) C 9 - H 11 /135. BD*( 1) C 3 - C 4 3.35 0.87 0.048 15. BD ( 1) C 9 - H 11 /144. BD*( 1) C 12 - H 13 2.77 0.95 0.046 16. BD ( 1) C 9 - C 12 / 63. RY*( 1) C 3 0.92 1.62 0.035 16. BD ( 1) C 9 - C 12 /136. BD*( 1) C 3 - H 8 1.12 1.01 0.030 16. BD ( 1) C 9 - C 12 /137. BD*( 1) C 3 - C 9 0.69 0.96 0.023 16. BD ( 1) C 9 - C 12 /141. BD*( 1) C 9 - H 10 0.55 1.03 0.021 16. BD ( 1) C 9 - C 12 /142. BD*( 1) C 9 - H 11 0.57 1.04 0.022 16. BD ( 1) C 9 - C 12 /146. BD*( 1) C 12 - H 15 0.53 1.06 0.021 17. BD ( 1) C 12 - H 13 /142. BD*( 1) C 9 - H 11 2.55 0.94 0.044 18. BD ( 1) C 12 - H 14 /137. BD*( 1) C 3 - C 9 3.94 0.86 0.052 19. BD ( 1) C 12 - H 15 / 87. RY*( 1) C 9 0.63 1.50 0.028 19. BD ( 1) C 12 - H 15 /141. BD*( 1) C 9 - H 10 2.44 0.93 0.043 20. CR ( 1) C 1 / 53. RY*( 1) C 2 1.86 10.85 0.127 21. CR ( 1) C 2 / 45. RY*( 3) C 1 1.05 11.12 0.096 21. CR ( 1) C 2 / 65. RY*( 3) C 3 1.19 11.05 0.102 21. CR ( 1) C 2 /133. BD*( 1) C 2 -Br 16 2.06 10.17 0.131 22. CR ( 1) C 3 / 54. RY*( 2) C 2 0.64 10.97 0.075 22. CR ( 1) C 3 / 55. RY*( 3) C 2 0.85 10.91 0.086 22. CR ( 1) C 3 / 75. RY*( 3) C 4 0.83 11.06 0.086 22. CR ( 1) C 3 / 89. RY*( 3) C 9 0.83 10.86 0.085 23. CR ( 1) C 4 / 64. RY*( 2) C 3 0.93 10.96 0.090 24. CR ( 1) C 9 / 64. RY*( 2) C 3 0.80 10.97 0.084 24. CR ( 1) C 9 / 65. RY*( 3) C 3 0.61 10.97 0.073 24. CR ( 1) C 9 /101. RY*( 3) C 12 1.11 10.78 0.098 25. CR ( 1) C 12 / 89. RY*( 3) C 9 0.83 10.84 0.085 25. CR ( 1) C 12 /111. RY*( 1) H 15 0.51 10.75 0.066 40. LP ( 1)Br 16 / 55. RY*( 3) C 2 1.35 1.77 0.044 41. LP ( 2)Br 16 /128. BD*( 1) C 1 - C 2 0.96 0.65 0.022 41. LP ( 2)Br 16 /134. BD*( 1) C 2 - H 17 1.60 0.73 0.031 41. LP ( 2)Br 16 /146. BD*( 1) C 12 - H 15 1.24 0.75 0.027 42. LP ( 3)Br 16 /128. BD*( 1) C 1 - C 2 1.05 0.65 0.023 42. LP ( 3)Br 16 /131. BD*( 1) C 1 - H 20 0.62 0.71 0.019 42. LP ( 3)Br 16 /132. BD*( 1) C 2 - C 3 2.37 0.63 0.035 42. LP ( 3)Br 16 /139. BD*( 1) C 4 - H 6 0.82 0.73 0.022 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H13Br) 1. BD ( 1) C 1 - C 2 1.99045 -0.63062 135(v),132(g),64(v),134(g) 130(g),129(g) 2. BD ( 1) C 1 - H 18 1.98887 -0.50245 132(v) 3. BD ( 1) C 1 - H 19 1.98912 -0.50386 134(v),54(v) 4. BD ( 1) C 1 - H 20 1.97693 -0.50370 133(v) 5. BD ( 1) C 2 - C 3 1.98172 -0.61797 138(v),129(v),141(v),137(g) 43(v),87(v),73(v),128(g) 135(g),134(g) 6. BD ( 1) C 2 -Br 16 1.98312 -0.54602 131(v),136(v),63(v) 7. BD ( 1) C 2 - H 17 1.98016 -0.52103 137(v),130(v),133(g),44(v) 64(v) 8. BD ( 1) C 3 - C 4 1.98421 -0.58872 128(v),142(v),137(g),136(g) 132(g),87(v),55(v),139(g) 53(v) 9. BD ( 1) C 3 - H 8 1.94978 -0.47817 133(v),143(v),139(v),88(v) 74(v),54(v) 10. BD ( 1) C 3 - C 9 1.98089 -0.58297 140(v),145(v),134(v),99(v) 132(g),135(g),53(v),143(g) 136(g),73(v),142(g) 11. BD ( 1) C 4 - H 5 1.98931 -0.49077 132(v) 12. BD ( 1) C 4 - H 6 1.98958 -0.48939 136(v),64(v) 13. BD ( 1) C 4 - H 7 1.98973 -0.49013 137(v) 14. BD ( 1) C 9 - H 10 1.98012 -0.47958 132(v),146(v),100(v) 15. BD ( 1) C 9 - H 11 1.98168 -0.48404 135(v),144(v),100(v) 16. BD ( 1) C 9 - C 12 1.99178 -0.58095 136(v),63(v),137(g),142(g) 141(g),146(g) 17. BD ( 1) C 12 - H 13 1.99083 -0.48229 142(v) 18. BD ( 1) C 12 - H 14 1.98862 -0.48178 137(v) 19. BD ( 1) C 12 - H 15 1.99085 -0.48304 141(v),87(v) 20. CR ( 1) C 1 1.99935 -10.05535 53(v) 21. CR ( 1) C 2 1.99903 -10.11909 133(g),65(v),45(v) 22. CR ( 1) C 3 1.99913 -10.06002 55(v),75(v),89(v),54(v) 23. CR ( 1) C 4 1.99942 -10.04211 64(v) 24. CR ( 1) C 9 1.99932 -10.04863 101(v),64(v),65(v) 25. CR ( 1) C 12 1.99945 -10.03772 89(v),111(v) 26. CR ( 1)Br 16 2.00000 -476.66422 27. CR ( 2)Br 16 1.99996 -66.83988 28. CR ( 3)Br 16 1.99982 -9.46326 29. CR ( 4)Br 16 1.99999 -56.32769 30. CR ( 5)Br 16 1.99996 -6.53394 31. CR ( 6)Br 16 1.99999 -56.32786 32. CR ( 7)Br 16 1.99995 -6.53450 33. CR ( 8)Br 16 2.00000 -56.32665 34. CR ( 9)Br 16 1.99998 -6.53104 35. CR ( 10)Br 16 1.99986 -2.62226 36. CR ( 11)Br 16 1.99996 -2.61874 37. CR ( 12)Br 16 1.99995 -2.61941 38. CR ( 13)Br 16 1.99997 -2.62240 39. CR ( 14)Br 16 1.99996 -2.61798 40. LP ( 1)Br 16 1.99600 -0.91751 55(v) 41. LP ( 2)Br 16 1.98094 -0.27228 134(v),146(r),128(v) 42. LP ( 3)Br 16 1.97587 -0.27166 132(v),128(v),139(r),131(r) 43. RY*( 1) C 1 0.00235 0.81358 44. RY*( 2) C 1 0.00190 0.83202 45. RY*( 3) C 1 0.00048 1.00226 46. RY*( 4) C 1 0.00026 1.26994 47. RY*( 5) C 1 0.00010 1.94030 48. RY*( 6) C 1 0.00003 1.95379 49. RY*( 7) C 1 0.00001 1.87431 50. RY*( 8) C 1 0.00000 2.01805 51. RY*( 9) C 1 0.00001 2.07256 52. RY*( 10) C 1 0.00000 3.87123 53. RY*( 1) C 2 0.00507 0.79447 54. RY*( 2) C 2 0.00381 0.90844 55. RY*( 3) C 2 0.00353 0.85363 56. RY*( 4) C 2 0.00081 1.68837 57. RY*( 5) C 2 0.00050 1.90002 58. RY*( 6) C 2 0.00043 2.00462 59. RY*( 7) C 2 0.00023 2.06712 60. RY*( 8) C 2 0.00014 1.84912 61. RY*( 9) C 2 0.00003 2.15450 62. RY*( 10) C 2 0.00001 3.81357 63. RY*( 1) C 3 0.00447 1.03914 64. RY*( 2) C 3 0.00270 0.91881 65. RY*( 3) C 3 0.00130 0.92611 66. RY*( 4) C 3 0.00063 1.56931 67. RY*( 5) C 3 0.00038 1.99249 68. RY*( 6) C 3 0.00031 1.96571 69. RY*( 7) C 3 0.00021 2.04846 70. RY*( 8) C 3 0.00011 2.06968 71. RY*( 9) C 3 0.00009 2.08994 72. RY*( 10) C 3 0.00002 4.23212 73. RY*( 1) C 4 0.00283 0.85528 74. RY*( 2) C 4 0.00184 0.93569 75. RY*( 3) C 4 0.00055 1.00482 76. RY*( 4) C 4 0.00015 1.17070 77. RY*( 5) C 4 0.00005 2.00869 78. RY*( 6) C 4 0.00002 2.20181 79. RY*( 7) C 4 0.00001 1.93056 80. RY*( 8) C 4 0.00001 1.96443 81. RY*( 9) C 4 0.00000 3.95942 82. RY*( 10) C 4 0.00001 1.83901 83. RY*( 1) H 5 0.00087 0.66076 84. RY*( 1) H 6 0.00122 0.71484 85. RY*( 1) H 7 0.00088 0.66252 86. RY*( 1) H 8 0.00229 0.68063 87. RY*( 1) C 9 0.00408 1.01772 88. RY*( 2) C 9 0.00185 0.92705 89. RY*( 3) C 9 0.00089 0.80009 90. RY*( 4) C 9 0.00065 1.51021 91. RY*( 5) C 9 0.00026 1.92316 92. RY*( 6) C 9 0.00014 2.10198 93. RY*( 7) C 9 0.00004 2.47387 94. RY*( 8) C 9 0.00001 2.12796 95. RY*( 9) C 9 0.00001 2.27742 96. RY*( 10) C 9 0.00000 3.22983 97. RY*( 1) H 10 0.00146 0.67185 98. RY*( 1) H 11 0.00136 0.71276 99. RY*( 1) C 12 0.00207 0.85877 100. RY*( 2) C 12 0.00141 0.99654 101. RY*( 3) C 12 0.00039 0.73009 102. RY*( 4) C 12 0.00016 1.51599 103. RY*( 5) C 12 0.00006 1.77873 104. RY*( 6) C 12 0.00000 1.91113 105. RY*( 7) C 12 0.00000 4.05348 106. RY*( 8) C 12 0.00001 2.13463 107. RY*( 9) C 12 0.00001 1.97856 108. RY*( 10) C 12 0.00001 1.80788 109. RY*( 1) H 13 0.00089 0.69882 110. RY*( 1) H 14 0.00089 0.65687 111. RY*( 1) H 15 0.00145 0.71312 112. RY*( 1)Br 16 0.00142 0.61865 113. RY*( 2)Br 16 0.00126 0.57138 114. RY*( 3)Br 16 0.00089 0.56855 115. RY*( 4)Br 16 0.00020 0.55988 116. RY*( 5)Br 16 0.00011 1.14301 117. RY*( 6)Br 16 0.00007 0.56130 118. RY*( 7)Br 16 0.00003 0.68487 119. RY*( 8)Br 16 0.00000 27.87847 120. RY*( 9)Br 16 0.00001 0.74451 121. RY*( 10)Br 16 0.00001 1.64586 122. RY*( 11)Br 16 0.00001 0.72893 123. RY*( 12)Br 16 0.00000 54.50796 124. RY*( 1) H 17 0.00216 0.62271 125. RY*( 1) H 18 0.00108 0.64188 126. RY*( 1) H 19 0.00111 0.69364 127. RY*( 1) H 20 0.00118 0.65588 128. BD*( 1) C 1 - C 2 0.01421 0.37583 129. BD*( 1) C 1 - H 18 0.00535 0.45477 130. BD*( 1) C 1 - H 19 0.00813 0.45008 131. BD*( 1) C 1 - H 20 0.01123 0.43405 132. BD*( 1) C 2 - C 3 0.03553 0.36301 133. BD*( 1) C 2 -Br 16 0.05648 0.04597 134. BD*( 1) C 2 - H 17 0.01699 0.46224 135. BD*( 1) C 3 - C 4 0.01428 0.38378 136. BD*( 1) C 3 - H 8 0.01866 0.43018 137. BD*( 1) C 3 - C 9 0.02525 0.37757 138. BD*( 1) C 4 - H 5 0.00579 0.45492 139. BD*( 1) C 4 - H 6 0.01072 0.46308 140. BD*( 1) C 4 - H 7 0.00543 0.45353 141. BD*( 1) C 9 - H 10 0.01125 0.45138 142. BD*( 1) C 9 - H 11 0.01215 0.45621 143. BD*( 1) C 9 - C 12 0.01014 0.39380 144. BD*( 1) C 12 - H 13 0.00740 0.46382 145. BD*( 1) C 12 - H 14 0.00585 0.46142 146. BD*( 1) C 12 - H 15 0.01124 0.47410 ------------------------------- Total Lewis 83.64564 ( 99.5781%) Valence non-Lewis 0.28609 ( 0.3406%) Rydberg non-Lewis 0.06827 ( 0.0813%) ------------------------------- Total unit 1 84.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-31G(d)\C6H13Br1\NCGRECO\12-Sep-2024\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\s taggered gauche\\0,1\C\C,1,1.522305193\C,2,1.539454271,1,115.8447431\C ,3,1.53525322,2,112.1771491,1,-179.2294123,0\H,4,1.095889866,3,110.504 0233,2,173.9339888,0\H,4,1.093411008,3,111.4973318,2,-65.39989794,0\H, 4,1.096562088,3,110.9454811,2,54.36474841,0\H,3,1.104272197,2,102.0112 254,1,-65.47928958,0\C,3,1.547741265,2,116.7149674,1,48.36246053,0\H,9 ,1.098775728,3,106.3879555,2,-166.0525654,0\H,9,1.097479956,3,108.9805 063,2,-52.85763591,0\C,9,1.535034906,3,117.7435665,2,72.06076036,0\H,1 2,1.095456048,9,111.6565268,3,57.53038023,0\H,12,1.096295432,9,109.810 8247,3,176.6449156,0\H,12,1.092474854,9,112.1031884,3,-62.99761083,0\B r,2,2.017988088,1,107.7650717,3,127.5109978,0\H,2,1.092150578,1,110.04 09325,3,-123.1561269,0\H,1,1.093270763,2,110.7688919,3,173.3221752,0\H ,1,1.093230596,2,111.8580748,3,-66.08971878,0\H,1,1.098611687,2,109.52 83738,3,53.92277479,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-2808.189 5615\RMSD=4.945e-09\Dipole=0.5718182,-0.6278933,-0.2737417\Quadrupole= -1.2734979,0.9334656,0.3400324,0.2632077,0.2965087,0.5803147\PG=C01 [X (C6H13Br1)]\\@ The archive entry for this job was punched. IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II Job cpu time: 0 days 0 hours 0 minutes 47.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 12 14:06:32 2024.