Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/147308/Gau-2844487.inp" -scrdir="/scratch/webmo-1704971/147308/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2844488. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 8-Sep-2024 ****************************************** ----------------------------------------------------------------- #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; --------------------- C6H13 3-hexyl radical --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 6 B7 5 A6 4 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 3 D7 0 H 5 B10 4 A9 3 D8 0 H 4 B11 3 A10 2 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 2 B14 1 A13 3 D12 0 H 2 B15 1 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.53134 B2 1.5376 B3 1.49509 B4 1.49545 B5 1.53501 B6 1.09573 B7 1.09588 B8 1.09677 B9 1.10787 B10 1.10119 B11 1.09058 B12 1.1089 B13 1.10203 B14 1.09815 B15 1.09911 B16 1.09596 B17 1.0971 B18 1.09715 A1 113.18671 A2 113.91248 A3 122.19219 A4 113.67509 A5 111.31854 A6 111.00688 A7 110.95991 A8 110.1975 A9 109.57037 A10 117.96137 A11 108.32288 A12 109.49427 A13 109.76255 A14 109.53355 A15 111.40192 A16 111.20737 A17 111.21163 D1 -178.90521 D2 -163.46886 D3 164.66119 D4 178.87305 D5 -60.71562 D6 58.9153 D7 -73.1771 D8 41.50165 D9 32.56223 D10 -55.74037 D11 57.86378 D12 122.03542 D13 -121.82073 D14 179.85472 D15 -60.05808 D16 59.70739 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 1.531344 3 6 0 1.413405 0.000000 2.136742 4 6 0 1.432442 -0.026114 3.631479 5 6 0 2.652980 0.329395 4.419048 6 6 0 2.371369 0.600663 5.903417 7 1 0 3.292867 0.837475 6.446908 8 1 0 1.679785 1.442069 6.024698 9 1 0 1.916641 -0.274710 6.382835 10 1 0 3.405586 -0.480174 4.344433 11 1 0 3.141045 1.206902 3.966955 12 1 0 0.631091 -0.559685 4.143829 13 1 0 1.967175 -0.870031 1.729267 14 1 0 1.969036 0.879687 1.773574 15 1 0 -0.548200 0.876098 1.902655 16 1 0 -0.546169 -0.880169 1.898842 17 1 0 -1.020383 -0.002587 -0.399925 18 1 0 0.510502 0.886288 -0.396869 19 1 0 0.515925 -0.883161 -0.396963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531344 0.000000 3 C 2.561910 1.537603 0.000000 4 C 3.903871 2.542270 1.495086 0.000000 5 C 5.164764 3.935179 2.618008 1.495448 0.000000 6 C 6.390189 5.009911 3.932725 2.536955 1.535006 7 H 7.287452 5.975542 4.776114 3.483333 2.186279 8 H 6.418585 5.009139 4.155325 2.818553 2.182490 9 H 6.670050 5.223595 4.284626 2.804677 2.182567 10 H 5.541000 4.443203 3.012183 2.146572 1.107874 11 H 5.201875 4.153911 2.791242 2.133588 1.101188 12 H 4.228811 2.745287 2.225681 1.090579 2.225812 13 H 2.759909 2.160071 1.108896 2.148615 3.023883 14 H 2.792224 2.170168 1.102028 2.135467 2.787317 15 H 2.165218 1.098155 2.161074 2.779525 4.108366 16 H 2.163007 1.099114 2.161301 2.765201 4.248415 17 H 1.095960 2.184259 3.515397 4.719017 6.068468 18 H 1.097098 2.182687 2.831948 4.232025 5.300321 19 H 1.097147 2.182778 2.829330 4.219346 5.406594 6 7 8 9 10 6 C 0.000000 7 H 1.095728 0.000000 8 H 1.095884 1.773648 0.000000 9 H 1.096767 1.770609 1.769659 0.000000 10 H 2.160612 2.483809 3.081671 2.532638 0.000000 11 H 2.170210 2.511910 2.534736 3.087202 1.748913 12 H 2.733336 3.786988 2.940144 2.597499 2.782874 13 H 4.444079 5.189332 4.886627 4.691765 3.010001 14 H 4.158765 4.857403 4.297906 4.751912 3.243796 15 H 4.960428 5.950254 4.719691 5.241357 4.840886 16 H 5.171219 6.194626 5.231668 5.151525 4.664469 17 H 7.183315 8.135659 7.117143 7.396350 6.505860 18 H 6.575562 7.387911 6.550774 7.020651 5.720898 19 H 6.733439 7.583572 6.928131 6.949668 5.567169 11 12 13 14 15 11 H 0.000000 12 H 3.074407 0.000000 13 H 3.270912 2.776966 0.000000 14 H 2.508305 3.078960 1.750280 0.000000 15 H 4.240436 2.911195 3.066944 2.520546 0.000000 16 H 4.714711 2.555115 2.519078 3.072302 1.756272 17 H 6.152234 4.866561 3.769804 3.799886 2.509366 18 H 5.105440 4.766898 3.118816 2.614993 2.531554 19 H 5.504853 4.553756 2.574326 3.151253 3.084737 16 17 18 19 16 H 0.000000 17 H 2.505865 0.000000 18 H 3.083377 1.770231 0.000000 19 H 2.529580 1.770780 1.769458 0.000000 Stoichiometry C6H13(2) Framework group C1[X(C6H13)] Deg. of freedom 51 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 3.200596 -0.110077 0.128009 2 6 0 1.830170 0.565365 0.024447 3 6 0 0.670431 -0.435456 -0.108161 4 6 0 -0.673226 0.207507 -0.236481 5 6 0 -1.943405 -0.550079 -0.014956 6 6 0 -3.172885 0.349529 0.172998 7 1 0 -4.083294 -0.244091 0.312249 8 1 0 -3.054165 0.999430 1.047352 9 1 0 -3.324968 0.993812 -0.701455 10 1 0 -2.133409 -1.235041 -0.864727 11 1 0 -1.830542 -1.212274 0.857612 12 1 0 -0.733745 1.167510 -0.750382 13 1 0 0.870640 -1.087154 -0.982722 14 1 0 0.673979 -1.119098 0.756181 15 1 0 1.659348 1.195943 0.907133 16 1 0 1.818653 1.242443 -0.841281 17 1 0 4.004850 0.628900 0.218656 18 1 0 3.253445 -0.768290 1.004129 19 1 0 3.409116 -0.722817 -0.757881 --------------------------------------------------------------------- Rotational constants (GHZ): 14.3716518 1.1442356 1.1055933 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 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 **** 6 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 **** 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 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 **** 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 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 **** 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 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 **** 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 **** There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 25 alpha electrons 24 beta electrons nuclear repulsion energy 232.6462513183 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 3.56D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in canonical form, NReq=47002203. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -236.418986065 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0104 = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: 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) 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) Beta Orbitals: 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -10.18096 -10.18015 -10.17859 -10.17757 -10.17148 Alpha occ. eigenvalues -- -10.17082 -0.80058 -0.76416 -0.70430 -0.63517 Alpha occ. eigenvalues -- -0.58184 -0.56080 -0.46342 -0.44085 -0.43387 Alpha occ. eigenvalues -- -0.41955 -0.38914 -0.38106 -0.37342 -0.34717 Alpha occ. eigenvalues -- -0.34157 -0.32964 -0.32538 -0.31556 -0.17736 Alpha virt. eigenvalues -- 0.09942 0.10900 0.12421 0.13873 0.14819 Alpha virt. eigenvalues -- 0.16004 0.16598 0.17096 0.17784 0.18908 Alpha virt. eigenvalues -- 0.19288 0.19830 0.20492 0.23079 0.25464 Alpha virt. eigenvalues -- 0.27306 0.29933 0.30355 0.49648 0.50220 Alpha virt. eigenvalues -- 0.52519 0.55064 0.55542 0.57593 0.58747 Alpha virt. eigenvalues -- 0.59253 0.61614 0.65772 0.67581 0.67848 Alpha virt. eigenvalues -- 0.72396 0.77007 0.79939 0.82692 0.83302 Alpha virt. eigenvalues -- 0.85645 0.86836 0.88175 0.89621 0.90693 Alpha virt. eigenvalues -- 0.91374 0.92251 0.93524 0.94891 0.96208 Alpha virt. eigenvalues -- 0.96793 0.97452 0.98657 1.00196 1.09953 Alpha virt. eigenvalues -- 1.16071 1.28196 1.39092 1.42764 1.45657 Alpha virt. eigenvalues -- 1.51420 1.55067 1.59528 1.70184 1.76259 Alpha virt. eigenvalues -- 1.83266 1.85189 1.90733 1.93138 1.93624 Alpha virt. eigenvalues -- 1.96397 1.97970 2.02078 2.04676 2.05976 Alpha virt. eigenvalues -- 2.12554 2.15455 2.24532 2.26042 2.31431 Alpha virt. eigenvalues -- 2.33135 2.34512 2.37210 2.45342 2.46972 Alpha virt. eigenvalues -- 2.57505 2.61150 2.65949 2.79866 2.84483 Alpha virt. eigenvalues -- 4.09964 4.17992 4.22267 4.33883 4.44582 Alpha virt. eigenvalues -- 4.53455 Beta occ. eigenvalues -- -10.18183 -10.17948 -10.17729 -10.17123 -10.17081 Beta occ. eigenvalues -- -10.16653 -0.79133 -0.76133 -0.69809 -0.63017 Beta occ. eigenvalues -- -0.58029 -0.54482 -0.45735 -0.43789 -0.42949 Beta occ. eigenvalues -- -0.41618 -0.38427 -0.37708 -0.37121 -0.34248 Beta occ. eigenvalues -- -0.33932 -0.32643 -0.32329 -0.31232 Beta virt. eigenvalues -- -0.02804 0.10055 0.11018 0.12711 0.14073 Beta virt. eigenvalues -- 0.15010 0.16222 0.16756 0.17295 0.18092 Beta virt. eigenvalues -- 0.19049 0.19364 0.20074 0.21008 0.23750 Beta virt. eigenvalues -- 0.25661 0.27427 0.30822 0.31201 0.49800 Beta virt. eigenvalues -- 0.50501 0.53148 0.55365 0.56091 0.58471 Beta virt. eigenvalues -- 0.59599 0.60815 0.62569 0.67171 0.67755 Beta virt. eigenvalues -- 0.68511 0.72805 0.77546 0.80322 0.83135 Beta virt. eigenvalues -- 0.84288 0.86159 0.87323 0.88381 0.89722 Beta virt. eigenvalues -- 0.91013 0.91754 0.92795 0.93917 0.95079 Beta virt. eigenvalues -- 0.96538 0.96983 0.97985 0.98963 1.00496 Beta virt. eigenvalues -- 1.10497 1.17334 1.28363 1.40010 1.43107 Beta virt. eigenvalues -- 1.47182 1.51747 1.55220 1.59857 1.70763 Beta virt. eigenvalues -- 1.77147 1.84523 1.86066 1.91904 1.93738 Beta virt. eigenvalues -- 1.94620 1.96603 1.98725 2.03996 2.05544 Beta virt. eigenvalues -- 2.06057 2.14336 2.17044 2.24679 2.26500 Beta virt. eigenvalues -- 2.31541 2.33204 2.34929 2.38132 2.46825 Beta virt. eigenvalues -- 2.47311 2.57621 2.62619 2.66318 2.80408 Beta virt. eigenvalues -- 2.85235 4.11195 4.18204 4.23291 4.34150 Beta virt. eigenvalues -- 4.44755 4.54041 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18096 -10.18015 -10.17859 -10.17757 -10.17148 1 1 C 1S -0.00004 -0.00009 0.00101 0.01557 -0.00056 2 2S -0.00005 -0.00013 -0.00009 0.00052 -0.00007 3 2PX -0.00000 0.00002 0.00011 0.00005 0.00002 4 2PY 0.00000 0.00003 0.00002 -0.00009 0.00001 5 2PZ -0.00001 0.00002 0.00001 0.00000 0.00000 6 3S 0.00042 0.00066 0.00055 0.00461 0.00018 7 3PX -0.00019 -0.00035 -0.00011 -0.00201 -0.00016 8 3PY 0.00015 -0.00018 -0.00012 0.00096 -0.00006 9 3PZ 0.00004 -0.00014 0.00000 -0.00016 -0.00003 10 4XX 0.00000 -0.00001 -0.00010 -0.00048 0.00000 11 4YY 0.00000 -0.00005 -0.00003 -0.00036 -0.00001 12 4ZZ -0.00002 -0.00004 -0.00011 -0.00022 -0.00001 13 4XY -0.00001 0.00000 0.00004 0.00016 -0.00000 14 4XZ -0.00000 0.00001 -0.00000 -0.00002 0.00000 15 4YZ -0.00000 0.00000 0.00001 0.00001 -0.00000 16 2 C 1S -0.00003 0.00300 0.10022 0.98786 0.00006 17 2S -0.00011 0.00013 0.00474 0.04989 -0.00001 18 2PX 0.00006 0.00005 0.00001 0.00002 0.00001 19 2PY -0.00001 0.00002 0.00011 -0.00006 -0.00000 20 2PZ 0.00002 -0.00001 0.00001 -0.00002 -0.00001 21 3S 0.00038 -0.00020 0.00315 -0.02039 0.00007 22 3PX -0.00071 -0.00022 -0.00175 0.00033 -0.00013 23 3PY 0.00007 -0.00006 -0.00151 0.00144 -0.00003 24 3PZ -0.00010 -0.00002 -0.00023 0.00009 0.00006 25 4XX -0.00001 -0.00003 -0.00117 -0.00893 -0.00001 26 4YY -0.00004 -0.00001 -0.00119 -0.00886 0.00000 27 4ZZ -0.00003 -0.00004 -0.00100 -0.00875 -0.00002 28 4XY 0.00004 -0.00001 -0.00016 -0.00002 0.00001 29 4XZ 0.00001 0.00000 -0.00002 -0.00002 -0.00000 30 4YZ -0.00001 0.00001 -0.00002 -0.00000 0.00000 31 3 C 1S 0.00821 0.08449 0.98434 -0.10037 0.00008 32 2S 0.00033 0.00402 0.04970 -0.00543 -0.00016 33 2PX 0.00011 0.00021 -0.00004 -0.00007 0.00002 34 2PY 0.00001 -0.00018 -0.00002 -0.00012 0.00003 35 2PZ -0.00000 -0.00000 -0.00002 -0.00001 0.00003 36 3S 0.00032 0.00214 -0.02047 0.00777 0.00141 37 3PX -0.00030 -0.00208 0.00072 0.00168 -0.00088 38 3PY -0.00015 0.00088 -0.00119 0.00188 0.00008 39 3PZ -0.00010 -0.00002 0.00010 0.00026 -0.00019 40 4XX -0.00019 -0.00103 -0.00888 0.00065 0.00001 41 4YY -0.00012 -0.00096 -0.00883 0.00060 -0.00005 42 4ZZ -0.00014 -0.00082 -0.00871 0.00076 -0.00005 43 4XY -0.00001 0.00012 -0.00005 -0.00015 -0.00004 44 4XZ -0.00000 -0.00002 -0.00002 -0.00002 -0.00000 45 4YZ -0.00003 0.00003 -0.00002 -0.00002 0.00000 46 4 C 1S 0.16542 0.97503 -0.08475 0.00564 0.00034 47 2S 0.00816 0.04991 -0.00464 0.00032 -0.00004 48 2PX 0.00016 -0.00003 -0.00017 -0.00007 0.00013 49 2PY 0.00012 -0.00015 0.00014 -0.00005 -0.00005 50 2PZ -0.00004 -0.00010 -0.00000 0.00000 -0.00001 51 3S 0.00311 -0.01495 0.00671 -0.00169 -0.00079 52 3PX -0.00250 0.00038 0.00266 -0.00021 -0.00104 53 3PY -0.00125 0.00170 -0.00135 0.00073 0.00062 54 3PZ 0.00042 -0.00013 0.00024 -0.00023 -0.00011 55 4XX -0.00196 -0.00980 0.00053 -0.00004 -0.00001 56 4YY -0.00187 -0.00967 0.00064 0.00001 0.00003 57 4ZZ -0.00174 -0.00933 0.00066 -0.00007 -0.00005 58 4XY -0.00014 0.00004 0.00013 -0.00001 0.00004 59 4XZ 0.00005 -0.00000 -0.00003 0.00002 -0.00003 60 4YZ 0.00002 0.00017 -0.00004 0.00001 -0.00001 61 5 C 1S 0.97905 -0.16583 0.00602 -0.00013 -0.01107 62 2S 0.04930 -0.00859 0.00027 -0.00012 -0.00077 63 2PX -0.00007 -0.00018 -0.00006 -0.00002 0.00013 64 2PY -0.00002 -0.00018 0.00005 0.00003 -0.00011 65 2PZ -0.00001 0.00001 0.00000 0.00002 -0.00003 66 3S -0.01961 0.00691 -0.00046 0.00081 0.00436 67 3PX -0.00006 0.00197 -0.00012 0.00077 -0.00175 68 3PY -0.00111 0.00111 -0.00035 -0.00011 0.00109 69 3PZ 0.00011 -0.00016 -0.00008 -0.00010 0.00040 70 4XX -0.00886 0.00122 -0.00011 0.00001 -0.00021 71 4YY -0.00880 0.00125 -0.00004 -0.00005 -0.00015 72 4ZZ -0.00868 0.00139 -0.00011 -0.00002 0.00000 73 4XY -0.00002 -0.00013 0.00004 0.00003 0.00013 74 4XZ 0.00004 0.00003 -0.00000 0.00001 0.00004 75 4YZ -0.00001 0.00004 -0.00004 0.00001 -0.00002 76 6 C 1S 0.01062 -0.00217 -0.00005 -0.00005 0.99286 77 2S 0.00026 -0.00015 -0.00013 -0.00002 0.04995 78 2PX -0.00004 -0.00006 -0.00003 0.00001 0.00005 79 2PY 0.00009 -0.00000 -0.00002 0.00001 0.00002 80 2PZ 0.00001 -0.00000 0.00001 -0.00001 -0.00002 81 3S 0.00470 -0.00075 0.00065 0.00028 -0.01701 82 3PX 0.00176 -0.00017 0.00051 0.00003 -0.00096 83 3PY -0.00133 0.00008 0.00011 -0.00020 0.00035 84 3PZ -0.00029 -0.00001 -0.00008 0.00001 0.00014 85 4XX -0.00038 0.00008 -0.00000 -0.00000 -0.00917 86 4YY -0.00035 0.00009 -0.00006 0.00001 -0.00913 87 4ZZ -0.00019 -0.00001 -0.00003 -0.00002 -0.00910 88 4XY 0.00017 -0.00003 -0.00002 -0.00001 0.00008 89 4XZ 0.00003 -0.00002 -0.00001 -0.00000 0.00001 90 4YZ -0.00002 0.00001 -0.00001 0.00000 -0.00001 91 7 H 1S -0.00016 0.00001 0.00001 -0.00003 -0.00008 92 2S -0.00016 0.00019 0.00017 -0.00003 0.00255 93 8 H 1S -0.00019 -0.00003 -0.00003 -0.00000 -0.00002 94 2S 0.00009 0.00017 -0.00012 0.00002 0.00277 95 9 H 1S -0.00018 0.00005 -0.00008 0.00000 -0.00002 96 2S 0.00004 -0.00009 -0.00000 0.00004 0.00275 97 10 H 1S 0.00008 -0.00019 0.00002 -0.00007 -0.00015 98 2S 0.00288 -0.00007 -0.00027 -0.00006 0.00005 99 11 H 1S 0.00005 -0.00013 0.00000 -0.00005 -0.00016 100 2S 0.00285 -0.00046 -0.00018 -0.00007 -0.00008 101 12 H 1S -0.00015 -0.00024 -0.00009 -0.00001 -0.00008 102 2S 0.00033 0.00192 -0.00018 -0.00023 -0.00018 103 13 H 1S -0.00001 -0.00016 0.00011 -0.00020 -0.00007 104 2S -0.00015 0.00073 0.00285 -0.00025 -0.00011 105 14 H 1S -0.00002 -0.00010 0.00007 -0.00019 -0.00004 106 2S -0.00014 0.00034 0.00290 -0.00032 -0.00002 107 15 H 1S -0.00004 -0.00008 -0.00016 0.00009 -0.00001 108 2S -0.00006 0.00022 0.00033 0.00283 -0.00004 109 16 H 1S -0.00007 0.00003 -0.00018 0.00010 -0.00000 110 2S -0.00001 -0.00007 0.00033 0.00285 0.00004 111 17 H 1S -0.00002 -0.00000 -0.00004 -0.00015 0.00000 112 2S 0.00000 0.00014 0.00023 -0.00014 0.00007 113 18 H 1S -0.00002 -0.00004 -0.00001 -0.00019 -0.00002 114 2S 0.00001 -0.00006 -0.00027 0.00009 -0.00001 115 19 H 1S -0.00001 -0.00004 -0.00000 -0.00019 -0.00002 116 2S 0.00004 -0.00020 -0.00027 0.00008 -0.00002 6 7 8 9 10 O O O O O Eigenvalues -- -10.17082 -0.80058 -0.76416 -0.70430 -0.63517 1 1 C 1S 0.99281 -0.05300 0.08853 -0.11816 0.09196 2 2S 0.04998 0.09992 -0.16790 0.22677 -0.17978 3 2PX -0.00001 -0.03208 0.03736 -0.00411 -0.05723 4 2PY -0.00005 0.00999 -0.01469 0.01049 0.01664 5 2PZ -0.00000 -0.00269 0.00303 0.00004 -0.00479 6 3S -0.01735 0.07761 -0.13924 0.20739 -0.18062 7 3PX 0.00109 -0.00448 0.00529 0.00320 -0.02093 8 3PY -0.00019 0.00215 -0.00224 -0.00044 0.00714 9 3PZ 0.00009 -0.00007 0.00052 -0.00002 -0.00193 10 4XX -0.00919 0.00316 -0.00306 -0.00109 0.00583 11 4YY -0.00909 -0.00039 0.00038 0.00038 -0.00124 12 4ZZ -0.00908 -0.00108 0.00117 0.00014 -0.00250 13 4XY 0.00007 -0.00195 0.00199 0.00040 -0.00432 14 4XZ -0.00001 0.00039 -0.00040 -0.00012 0.00078 15 4YZ 0.00001 -0.00016 0.00015 0.00005 -0.00035 16 2 C 1S -0.01583 -0.09107 0.10448 -0.04255 -0.05222 17 2S -0.00103 0.17191 -0.19924 0.08287 0.10330 18 2PX -0.00017 -0.02061 -0.01798 0.10166 -0.09297 19 2PY 0.00010 -0.02913 0.02421 0.00595 0.00050 20 2PZ -0.00001 -0.00305 -0.00042 0.00977 -0.00869 21 3S 0.00463 0.13451 -0.16190 0.07006 0.09890 22 3PX 0.00211 -0.00530 -0.00358 0.02697 -0.02716 23 3PY -0.00094 -0.00329 0.00097 0.00447 0.00387 24 3PZ 0.00014 -0.00082 -0.00044 0.00269 -0.00157 25 4XX -0.00019 0.00218 -0.00083 0.00047 -0.00631 26 4YY -0.00006 0.00012 0.00071 -0.00202 0.00140 27 4ZZ 0.00004 -0.00200 0.00152 -0.00004 0.00138 28 4XY 0.00011 0.00255 0.00141 -0.00932 0.00766 29 4XZ -0.00002 0.00052 -0.00021 -0.00032 -0.00057 30 4YZ 0.00001 0.00023 0.00014 -0.00091 0.00067 31 3 C 1S 0.00053 -0.11458 0.04983 0.09206 -0.06607 32 2S -0.00007 0.21781 -0.09448 -0.17929 0.12912 33 2PX -0.00013 -0.01329 -0.06152 0.06958 0.07527 34 2PY 0.00005 0.02903 -0.01881 -0.00078 0.00595 35 2PZ -0.00002 -0.00054 -0.00441 0.00863 0.00564 36 3S -0.00048 0.16165 -0.07904 -0.15466 0.13420 37 3PX 0.00100 0.00195 -0.01548 0.01663 0.01942 38 3PY -0.00073 -0.00034 -0.00214 0.00889 -0.00093 39 3PZ 0.00013 -0.00093 -0.00039 0.00214 -0.00110 40 4XX -0.00007 0.00297 0.00123 0.00237 -0.00732 41 4YY -0.00004 -0.00077 -0.00115 0.00178 0.00181 42 4ZZ -0.00006 -0.00266 0.00074 0.00019 0.00119 43 4XY 0.00004 0.00004 -0.00543 0.00571 0.00494 44 4XZ -0.00000 0.00051 -0.00012 0.00026 -0.00086 45 4YZ 0.00001 -0.00025 -0.00059 0.00086 0.00061 46 4 C 1S 0.00004 -0.11141 -0.04621 0.08272 0.07116 47 2S -0.00014 0.21486 0.08981 -0.16354 -0.14289 48 2PX -0.00004 0.01173 -0.07830 -0.07500 0.09304 49 2PY -0.00001 -0.03395 -0.01749 0.02025 0.02100 50 2PZ -0.00001 0.00457 0.00357 0.00551 0.00575 51 3S 0.00115 0.16812 0.07320 -0.14241 -0.14024 52 3PX 0.00107 0.00199 -0.01582 -0.01629 0.01783 53 3PY -0.00018 -0.00543 -0.00149 -0.00105 0.00079 54 3PZ 0.00010 -0.00008 -0.00036 0.00477 0.00589 55 4XX 0.00003 0.00424 0.00013 0.00167 0.00571 56 4YY -0.00004 -0.00173 -0.00013 0.00083 -0.00096 57 4ZZ -0.00006 -0.00536 -0.00194 0.00309 0.00193 58 4XY -0.00004 -0.00053 0.00576 0.00534 -0.00674 59 4XZ 0.00001 -0.00010 -0.00166 -0.00131 0.00108 60 4YZ -0.00001 -0.00175 -0.00104 0.00122 0.00180 61 5 C 1S 0.00001 -0.09137 -0.11315 -0.03489 0.06948 62 2S -0.00001 0.17426 0.21670 0.06685 -0.13829 63 2PX -0.00000 0.02532 -0.01544 -0.09080 -0.11212 64 2PY 0.00000 0.02389 0.02673 0.01066 0.02864 65 2PZ 0.00001 -0.00378 0.00061 0.01280 0.02189 66 3S 0.00017 0.12816 0.17400 0.06243 -0.13217 67 3PX 0.00007 0.00197 -0.00600 -0.02373 -0.03180 68 3PY 0.00013 -0.00057 -0.00122 0.00121 0.01537 69 3PZ -0.00016 -0.00111 -0.00029 0.00204 0.00599 70 4XX -0.00001 0.00233 -0.00008 -0.00204 0.00535 71 4YY 0.00001 -0.00068 -0.00030 0.00097 0.00167 72 4ZZ -0.00001 -0.00207 -0.00178 -0.00014 -0.00167 73 4XY 0.00002 0.00161 -0.00205 -0.00778 -0.01007 74 4XZ -0.00001 -0.00071 -0.00029 0.00040 -0.00096 75 4YZ -0.00000 -0.00053 0.00011 0.00136 0.00179 76 6 C 1S 0.00054 -0.05249 -0.09493 -0.10269 -0.11389 77 2S -0.00001 0.09860 0.17989 0.19751 0.22359 78 2PX -0.00002 0.02951 0.03657 0.00205 -0.06436 79 2PY -0.00001 -0.01589 -0.02340 -0.00954 0.03493 80 2PZ 0.00000 -0.00477 -0.00626 -0.00081 0.01050 81 3S 0.00011 0.07896 0.15087 0.17907 0.22112 82 3PX 0.00014 0.00502 0.00575 -0.00294 -0.02481 83 3PY 0.00006 -0.00200 -0.00276 0.00064 0.01252 84 3PZ 0.00001 -0.00099 -0.00096 0.00070 0.00368 85 4XX -0.00001 0.00254 0.00258 -0.00085 -0.00533 86 4YY -0.00002 0.00020 0.00029 0.00019 -0.00033 87 4ZZ -0.00002 -0.00105 -0.00123 0.00012 0.00310 88 4XY -0.00000 -0.00261 -0.00283 0.00064 0.00696 89 4XZ 0.00000 -0.00066 -0.00073 0.00020 0.00167 90 4YZ -0.00000 0.00035 0.00038 -0.00013 -0.00110 91 7 H 1S 0.00001 0.02535 0.05177 0.06908 0.09757 92 2S 0.00008 0.00365 0.00986 0.01834 0.03363 93 8 H 1S -0.00001 0.02751 0.05273 0.06490 0.09141 94 2S -0.00005 0.00450 0.00985 0.01559 0.03072 95 9 H 1S -0.00002 0.02771 0.05324 0.06542 0.09116 96 2S -0.00000 0.00501 0.01103 0.01625 0.02997 97 10 H 1S 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0.54023 0.31067 0.48249 0.04715 83 3PY 0.29036 -0.19965 -0.33976 -0.15770 0.19366 84 3PZ 0.07649 -0.07777 -0.05083 -0.04899 0.03374 85 4XX -0.05210 0.10220 0.14466 0.23773 0.04764 86 4YY -0.07689 0.01566 0.03309 -0.14466 -0.10293 87 4ZZ 0.19099 -0.23677 -0.24268 -0.18033 0.10354 88 4XY 0.33904 -0.43634 -0.38876 -0.21621 0.23853 89 4XZ 0.03243 -0.06699 -0.07057 -0.08365 0.01397 90 4YZ -0.04477 0.03865 0.06597 0.03038 -0.07318 91 7 H 1S -0.05422 0.08867 0.04118 -0.00733 -0.05962 92 2S 0.10391 -0.07838 -0.01272 0.12864 0.06817 93 8 H 1S -0.02381 0.01859 0.03935 0.00301 -0.00929 94 2S -0.00539 -0.06563 -0.00294 -0.04319 -0.05739 95 9 H 1S -0.01623 -0.02148 0.04962 -0.00433 -0.05255 96 2S 0.02305 -0.02895 -0.01816 -0.00820 0.02501 97 10 H 1S 0.07559 -0.08729 -0.07758 -0.00620 -0.01484 98 2S -0.03124 0.03297 0.03454 -0.05086 -0.08786 99 11 H 1S 0.15809 -0.07305 -0.06469 0.04509 0.05265 100 2S -0.05500 0.15246 -0.00267 0.00502 0.01349 101 12 H 1S -0.05931 -0.08522 -0.12498 -0.08324 0.20578 102 2S -0.01127 0.19193 -0.00609 0.06212 -0.04381 103 13 H 1S -0.04163 -0.08093 0.09713 0.00594 -0.00716 104 2S 0.01169 0.00838 -0.02270 0.09242 -0.04900 105 14 H 1S -0.16774 -0.04137 0.05377 -0.07824 0.02237 106 2S 0.00277 0.09681 -0.07660 0.04301 -0.01442 107 15 H 1S 0.17108 0.06291 0.03170 -0.02154 -0.00523 108 2S -0.03047 -0.05102 0.02110 0.08273 -0.00787 109 16 H 1S 0.18315 0.03194 0.08790 0.00127 -0.03237 110 2S -0.09948 -0.02293 -0.02755 0.00809 0.03226 111 17 H 1S -0.06575 -0.02435 -0.04852 0.07213 -0.01851 112 2S 0.11906 -0.01258 -0.00290 -0.07683 -0.10659 113 18 H 1S -0.00996 0.02369 -0.05120 0.02323 0.02272 114 2S 0.00300 0.03037 0.02526 -0.00234 0.02674 115 19 H 1S -0.04246 0.04319 -0.06057 0.00993 0.02704 116 2S 0.03695 0.03535 0.01600 0.00703 0.03062 111 112 113 114 115 V V V V V Eigenvalues -- 4.09964 4.17992 4.22267 4.33883 4.44582 1 1 C 1S -0.12405 -0.31874 -0.11242 -0.31102 0.09814 2 2S 0.78585 1.84554 0.63472 1.71396 -0.58101 3 2PX -0.02552 -0.01027 0.00590 0.08490 -0.03596 4 2PY 0.00717 0.01780 0.00389 -0.02383 0.02410 5 2PZ -0.00400 -0.00015 0.00372 0.00605 0.00036 6 3S 0.38158 1.37643 0.50963 2.02976 -0.81426 7 3PX 0.07810 0.06026 0.04150 -0.14950 0.11876 8 3PY -0.00829 -0.06410 -0.03917 -0.02246 -0.07167 9 3PZ 0.01259 0.00145 -0.01064 -0.00964 -0.01256 10 4XX -0.44181 -1.14467 -0.41390 -1.27896 0.46454 11 4YY -0.48557 -1.20481 -0.41917 -1.17980 0.39396 12 4ZZ -0.48700 -1.23088 -0.43434 -1.15716 0.35117 13 4XY -0.04503 -0.06184 -0.00637 0.09318 -0.05409 14 4XZ 0.00442 0.00738 0.00175 -0.01026 0.01244 15 4YZ -0.00420 -0.00504 0.00058 0.00764 -0.00287 16 2 C 1S -0.13967 -0.27088 -0.08265 0.19806 -0.19986 17 2S 0.81196 1.45358 0.42903 -1.08425 1.09235 18 2PX -0.01866 0.05621 0.03562 0.08973 -0.00513 19 2PY -0.03163 -0.01363 0.01254 -0.01684 0.05305 20 2PZ -0.00341 0.00473 0.00347 0.00725 -0.00333 21 3S 0.37957 1.17217 0.49777 -1.14368 1.51159 22 3PX 0.08031 -0.17530 -0.07938 -0.23421 0.00743 23 3PY 0.06231 0.02100 -0.03996 -0.02708 -0.10916 24 3PZ 0.02394 -0.01335 -0.01579 -0.02163 0.02462 25 4XX -0.46227 -0.90293 -0.28091 0.83299 -0.85520 26 4YY -0.48734 -0.97638 -0.31722 0.70711 -0.79169 27 4ZZ -0.55239 -1.04930 -0.31484 0.74530 -0.72926 28 4XY 0.04227 -0.06020 -0.07108 -0.18281 -0.02442 29 4XZ 0.00912 0.01316 0.00278 0.00415 -0.01429 30 4YZ 0.00261 -0.00407 -0.00099 -0.01754 0.00066 31 3 C 1S -0.21423 -0.08167 0.08910 0.31134 0.13743 32 2S 1.24455 0.49058 -0.37896 -1.64643 -0.70007 33 2PX -0.06516 0.10313 0.08025 -0.05536 0.02779 34 2PY 0.03924 0.00610 -0.02780 0.02738 0.01793 35 2PZ 0.00061 0.01029 0.00210 -0.00378 0.00814 36 3S 0.67340 0.27495 -0.63371 -1.72950 -1.04932 37 3PX 0.09657 -0.33207 -0.08610 0.01329 -0.11203 38 3PY -0.02568 -0.01212 0.01017 0.09119 -0.05481 39 3PZ -0.02927 -0.04209 0.01380 0.01131 -0.03524 40 4XX -0.68512 -0.33896 0.23056 1.24092 0.54062 41 4YY -0.76553 -0.27182 0.29690 1.13840 0.52657 42 4ZZ -0.84713 -0.32174 0.33333 1.16637 0.50254 43 4XY -0.04655 0.12685 0.11919 -0.10346 0.09930 44 4XZ 0.01740 0.00080 -0.00574 0.00680 0.00409 45 4YZ -0.00304 0.01159 0.01802 -0.01159 0.02994 46 4 C 1S -0.30673 0.12108 0.24503 -0.11762 0.09896 47 2S 1.96497 -0.74125 -1.49976 0.76417 -0.63723 48 2PX 0.00247 0.08713 -0.05977 -0.09089 -0.07788 49 2PY -0.00239 -0.00912 -0.04306 0.03945 -0.05139 50 2PZ 0.00904 -0.00333 0.00726 -0.00321 0.00895 51 3S 0.74581 -0.45990 -1.06509 0.64369 -0.74827 52 3PX 0.02609 -0.32467 0.24746 0.18336 0.25803 53 3PY -0.04225 0.00031 -0.02940 0.03274 0.09487 54 3PZ -0.00565 0.01938 0.02983 -0.04060 -0.00534 55 4XX -1.14010 0.48816 1.04620 -0.61396 0.50611 56 4YY -1.19042 0.45635 0.94358 -0.46683 0.42431 57 4ZZ -1.18963 0.47164 0.95948 -0.45679 0.37781 58 4XY -0.00308 -0.08408 0.06639 0.12472 0.14220 59 4XZ -0.00146 0.01102 -0.01194 -0.02365 -0.04834 60 4YZ 0.01635 -0.00275 -0.01074 0.00302 -0.01651 61 5 C 1S -0.21412 0.16866 -0.11514 -0.09642 -0.36473 62 2S 1.20480 -0.87872 0.61883 0.44626 1.97603 63 2PX 0.06926 0.00695 -0.13375 0.02372 -0.00847 64 2PY 0.04474 -0.02669 -0.01385 0.01332 -0.09280 65 2PZ -0.00505 -0.00599 0.01955 -0.00501 -0.00112 66 3S 0.78912 -0.80091 0.51770 0.65931 2.62103 67 3PX -0.13322 -0.08642 0.23959 0.00173 -0.04332 68 3PY -0.01233 0.02661 0.00167 -0.03620 0.13114 69 3PZ -0.01999 0.04537 -0.04495 0.01399 0.01385 70 4XX -0.67750 0.55984 -0.43299 -0.33708 -1.55487 71 4YY -0.75080 0.57885 -0.41332 -0.32662 -1.42505 72 4ZZ -0.84012 0.64846 -0.44319 -0.35735 -1.33601 73 4XY 0.06200 0.00709 -0.21753 0.06151 0.02818 74 4XZ -0.03172 0.01342 -0.00210 -0.00082 0.04066 75 4YZ -0.01093 0.00301 0.03799 -0.02201 -0.00776 76 6 C 1S -0.12470 0.16703 -0.38293 0.05286 0.21323 77 2S 0.78414 -0.96153 2.18431 -0.30480 -1.21936 78 2PX 0.02953 -0.00583 -0.03773 0.01908 0.06630 79 2PY -0.02305 0.01507 0.00840 -0.01389 -0.05274 80 2PZ -0.00483 0.00073 0.00561 -0.00206 -0.00903 81 3S 0.29874 -0.69567 1.90383 -0.38912 -1.70823 82 3PX -0.11340 0.02160 0.02748 -0.03491 -0.17967 83 3PY 0.08306 -0.05403 0.05481 0.02002 0.12534 84 3PZ 0.03163 -0.01294 -0.00569 0.00239 0.02034 85 4XX -0.44547 0.60292 -1.44727 0.22738 0.93827 86 4YY -0.46599 0.61634 -1.44867 0.21721 0.87437 87 4ZZ -0.49138 0.64487 -1.46634 0.19602 0.77055 88 4XY -0.06829 0.04937 0.00179 -0.04051 -0.13178 89 4XZ -0.00635 0.00589 -0.00285 -0.00628 -0.03088 90 4YZ 0.00694 -0.00319 0.00142 0.00231 0.01981 91 7 H 1S 0.05739 -0.05382 0.09209 -0.00360 -0.01645 92 2S -0.12856 0.14691 -0.35480 0.06010 0.24914 93 8 H 1S 0.05860 -0.05316 0.08024 0.00419 -0.00601 94 2S -0.15001 0.19403 -0.39932 0.04632 0.23594 95 9 H 1S 0.04773 -0.04270 0.09168 -0.00889 -0.00372 96 2S -0.11363 0.16512 -0.42584 0.06939 0.22184 97 10 H 1S 0.07582 -0.04312 0.02343 0.01819 0.02104 98 2S -0.25420 0.21482 -0.09527 -0.15513 -0.39368 99 11 H 1S 0.07913 -0.04488 0.03552 0.00840 0.02148 100 2S -0.20171 0.18074 -0.12103 -0.16478 -0.41698 101 12 H 1S 0.14886 -0.04497 -0.05572 0.01656 -0.02040 102 2S -0.23333 0.11787 0.27563 -0.16018 0.11052 103 13 H 1S 0.08173 0.03003 -0.01808 -0.03906 -0.02082 104 2S -0.24721 -0.05626 0.17066 0.37878 0.18377 105 14 H 1S 0.08262 0.03367 -0.01226 -0.05019 0.00277 106 2S -0.19285 -0.06186 0.13261 0.39787 0.18655 107 15 H 1S 0.06615 0.07308 0.00325 -0.02840 -0.00107 108 2S -0.17352 -0.29301 -0.06110 0.21646 -0.21094 109 16 H 1S 0.05481 0.07499 0.02361 -0.03430 0.01901 110 2S -0.13342 -0.29787 -0.11186 0.23138 -0.22097 111 17 H 1S 0.05184 0.09573 0.02626 0.04062 -0.00945 112 2S -0.14091 -0.29962 -0.10441 -0.28946 0.12275 113 18 H 1S 0.04401 0.08800 0.03437 0.03892 0.00414 114 2S -0.10575 -0.33221 -0.13503 -0.38277 0.09074 115 19 H 1S 0.04298 0.08878 0.03309 0.03917 0.00088 116 2S -0.09277 -0.33626 -0.15213 -0.37863 0.07171 116 V Eigenvalues -- 4.53455 1 1 C 1S -0.11481 2 2S 0.67178 3 2PX 0.04405 4 2PY -0.03348 5 2PZ 0.00544 6 3S 1.07183 7 3PX -0.17282 8 3PY 0.08861 9 3PZ -0.02866 10 4XX -0.56468 11 4YY -0.47028 12 4ZZ -0.39514 13 4XY 0.07661 14 4XZ -0.01387 15 4YZ 0.00491 16 2 C 1S 0.28718 17 2S -1.52061 18 2PX -0.00184 19 2PY -0.08081 20 2PZ -0.00522 21 3S -2.44302 22 3PX 0.11168 23 3PY 0.20734 24 3PZ 0.03038 25 4XX 1.24070 26 4YY 1.14785 27 4ZZ 1.01748 28 4XY 0.05641 29 4XZ 0.02500 30 4YZ 0.01351 31 3 C 1S -0.29420 32 2S 1.57368 33 2PX 0.02624 34 2PY -0.10831 35 2PZ 0.00208 36 3S 2.61491 37 3PX -0.02015 38 3PY 0.27052 39 3PZ 0.00277 40 4XX -1.30035 41 4YY -1.19354 42 4ZZ -1.03961 43 4XY -0.02760 44 4XZ -0.03428 45 4YZ 0.00660 46 4 C 1S 0.18113 47 2S -1.13138 48 2PX 0.02126 49 2PY -0.09661 50 2PZ 0.01374 51 3S -1.69304 52 3PX -0.13768 53 3PY 0.28156 54 3PZ -0.04187 55 4XX 0.95313 56 4YY 0.76584 57 4ZZ 0.66580 58 4XY -0.01381 59 4XZ -0.00135 60 4YZ -0.00985 61 5 C 1S -0.17770 62 2S 0.97518 63 2PX -0.02729 64 2PY -0.07473 65 2PZ 0.00765 66 3S 1.49676 67 3PX 0.08884 68 3PY 0.12247 69 3PZ -0.00844 70 4XX -0.80186 71 4YY -0.73383 72 4ZZ -0.63013 73 4XY -0.03598 74 4XZ 0.03705 75 4YZ 0.02611 76 6 C 1S 0.09835 77 2S -0.53912 78 2PX 0.03107 79 2PY -0.02164 80 2PZ -0.00727 81 3S -0.85442 82 3PX -0.12591 83 3PY 0.04082 84 3PZ 0.02542 85 4XX 0.43237 86 4YY 0.40605 87 4ZZ 0.34140 88 4XY -0.05543 89 4XZ -0.01550 90 4YZ 0.01369 91 7 H 1S -0.01070 92 2S 0.10548 93 8 H 1S -0.00302 94 2S 0.12711 95 9 H 1S 0.01418 96 2S 0.10128 97 10 H 1S -0.01914 98 2S -0.14693 99 11 H 1S 0.00342 100 2S -0.18063 101 12 H 1S -0.03080 102 2S 0.14675 103 13 H 1S -0.02104 104 2S -0.27115 105 14 H 1S -0.00126 106 2S -0.30174 107 15 H 1S -0.00481 108 2S 0.33094 109 16 H 1S 0.01377 110 2S 0.30969 111 17 H 1S 0.00912 112 2S -0.15629 113 18 H 1S -0.00978 114 2S -0.09408 115 19 H 1S -0.01207 116 2S -0.10825 Beta Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18183 -10.17948 -10.17729 -10.17123 -10.17081 1 1 C 1S -0.00002 0.00023 0.01623 -0.00086 0.99280 2 2S -0.00003 -0.00013 0.00055 -0.00008 0.04997 3 2PX -0.00001 0.00011 0.00006 0.00002 -0.00001 4 2PY -0.00000 0.00002 -0.00009 0.00001 -0.00005 5 2PZ -0.00001 0.00001 0.00000 0.00000 -0.00000 6 3S 0.00030 0.00036 0.00462 0.00018 -0.01735 7 3PX -0.00013 -0.00003 -0.00201 -0.00016 0.00109 8 3PY 0.00017 -0.00018 0.00095 -0.00006 -0.00019 9 3PZ 0.00006 -0.00000 -0.00016 -0.00003 0.00009 10 4XX 0.00001 -0.00008 -0.00049 0.00001 -0.00919 11 4YY 0.00001 -0.00001 -0.00037 -0.00001 -0.00909 12 4ZZ -0.00001 -0.00010 -0.00023 -0.00000 -0.00908 13 4XY -0.00001 0.00003 0.00016 -0.00001 0.00007 14 4XZ -0.00000 0.00000 -0.00002 0.00000 -0.00001 15 4YZ -0.00000 0.00001 0.00001 -0.00000 0.00001 16 2 C 1S -0.00019 0.04647 0.99184 0.00007 -0.01646 17 2S -0.00012 0.00203 0.05004 -0.00001 -0.00106 18 2PX 0.00005 0.00001 0.00003 0.00001 -0.00017 19 2PY -0.00001 0.00011 -0.00004 -0.00000 0.00010 20 2PZ 0.00002 0.00001 -0.00002 -0.00001 -0.00001 21 3S 0.00043 0.00421 -0.02019 0.00007 0.00464 22 3PX -0.00067 -0.00179 0.00024 -0.00013 0.00211 23 3PY 0.00007 -0.00158 0.00136 -0.00003 -0.00094 24 3PZ -0.00010 -0.00023 0.00008 0.00006 0.00014 25 4XX -0.00001 -0.00068 -0.00898 -0.00001 -0.00019 26 4YY -0.00004 -0.00071 -0.00890 0.00000 -0.00006 27 4ZZ -0.00003 -0.00052 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0.00244 0.00011 0.00025 0.00365 96 2S 0.00053 0.00248 0.00003 0.00006 0.00081 97 10 H 1S 0.00003 0.00001 0.00002 0.00002 0.00005 98 2S 0.00032 0.00027 -0.00001 0.00006 0.00027 99 11 H 1S 0.00003 0.00000 0.00004 0.00002 0.00003 100 2S 0.00028 0.00011 0.00009 0.00009 0.00016 101 12 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 102 2S 0.00003 0.00002 0.00000 -0.00001 0.00001 103 13 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 104 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 105 14 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 106 2S 0.00000 0.00000 0.00000 -0.00000 0.00000 107 15 H 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 108 2S -0.00000 -0.00000 0.00000 0.00000 -0.00000 109 16 H 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 110 2S 0.00000 -0.00000 0.00000 0.00000 -0.00000 111 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 113 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 110 2S 0.00000 -0.00000 0.00000 0.00000 -0.00000 111 17 H 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 112 2S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 113 18 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 114 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 115 19 H 1S 0.00000 -0.00000 0.00000 -0.00000 0.00000 116 2S 0.00000 0.00000 -0.00000 -0.00000 0.00000 96 97 98 99 100 96 2S 0.14677 97 10 H 1S -0.00060 0.21329 98 2S -0.00362 0.11912 0.18248 99 11 H 1S 0.00041 -0.00047 -0.00840 0.21455 100 2S 0.00439 -0.00821 -0.02859 0.11596 0.16745 101 12 H 1S 0.00031 0.00000 0.00009 0.00000 0.00037 102 2S 0.00360 0.00006 0.00054 0.00037 0.00451 103 13 H 1S -0.00000 -0.00000 0.00011 0.00000 -0.00002 104 2S -0.00000 0.00010 0.00243 -0.00000 -0.00061 105 14 H 1S -0.00000 0.00000 -0.00000 -0.00000 0.00052 106 2S 0.00001 -0.00002 -0.00062 0.00051 0.00575 107 15 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 108 2S 0.00000 -0.00000 0.00001 0.00000 -0.00001 109 16 H 1S -0.00000 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-0.00000 114 2S -0.00000 0.00001 -0.00002 -0.00038 0.00038 115 19 H 1S -0.00000 0.00000 -0.00000 0.00040 -0.00000 116 2S 0.00000 0.00000 0.00045 0.00459 -0.00002 106 107 108 109 110 106 2S 0.17115 107 15 H 1S -0.00064 0.21437 108 2S -0.00464 0.11406 0.16215 109 16 H 1S 0.00042 -0.00048 -0.00768 0.21503 110 2S 0.00500 -0.00766 -0.02383 0.11591 0.16388 111 17 H 1S -0.00000 -0.00001 -0.00044 -0.00001 -0.00046 112 2S -0.00005 -0.00041 -0.00171 -0.00044 -0.00192 113 18 H 1S 0.00035 -0.00001 -0.00057 0.00000 0.00037 114 2S 0.00397 -0.00060 -0.00329 0.00042 0.00445 115 19 H 1S -0.00001 0.00000 0.00036 -0.00001 -0.00057 116 2S -0.00041 0.00041 0.00443 -0.00060 -0.00332 111 112 113 114 115 111 17 H 1S 0.21199 112 2S 0.10982 0.14528 113 18 H 1S -0.00042 -0.00641 0.21179 114 2S -0.00649 -0.01804 0.10994 0.14754 115 19 H 1S -0.00042 -0.00639 -0.00043 -0.00665 0.21178 116 2S -0.00647 -0.01789 -0.00666 -0.01919 0.10994 116 116 2S 0.14780 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.99188 0.99594 0.99594 -0.00000 2 2S 0.67705 0.33847 0.33858 -0.00011 3 2PX 0.69883 0.34953 0.34930 0.00024 4 2PY 0.70842 0.35427 0.35414 0.00013 5 2PZ 0.71302 0.35669 0.35633 0.00037 6 3S 0.63515 0.31767 0.31748 0.00019 7 3PX 0.30146 0.15109 0.15037 0.00072 8 3PY 0.33637 0.16819 0.16818 0.00001 9 3PZ 0.35329 0.17664 0.17665 -0.00001 10 4XX -0.00058 -0.00029 -0.00030 0.00001 11 4YY -0.00046 -0.00022 -0.00023 0.00001 12 4ZZ 0.00462 0.00231 0.00231 0.00000 13 4XY 0.00986 0.00492 0.00493 -0.00001 14 4XZ 0.00277 0.00140 0.00138 0.00002 15 4YZ 0.01131 0.00566 0.00565 0.00001 16 2 C 1S 1.99208 0.99605 0.99603 0.00001 17 2S 0.68071 0.34124 0.33947 0.00178 18 2PX 0.68537 0.34477 0.34059 0.00418 19 2PY 0.69524 0.34852 0.34672 0.00181 20 2PZ 0.71694 0.35896 0.35798 0.00099 21 3S 0.59309 0.29683 0.29625 0.00058 22 3PX 0.24054 0.11970 0.12084 -0.00114 23 3PY 0.28736 0.14421 0.14314 0.00107 24 3PZ 0.33308 0.16732 0.16576 0.00157 25 4XX -0.00364 -0.00184 -0.00179 -0.00005 26 4YY -0.00289 -0.00149 -0.00141 -0.00008 27 4ZZ 0.00495 0.00245 0.00249 -0.00004 28 4XY 0.00898 0.00452 0.00446 0.00005 29 4XZ 0.00372 0.00185 0.00187 -0.00002 30 4YZ 0.01420 0.00708 0.00712 -0.00003 31 3 C 1S 1.99211 0.99605 0.99606 -0.00002 32 2S 0.68139 0.33848 0.34291 -0.00443 33 2PX 0.70205 0.34406 0.35799 -0.01393 34 2PY 0.69770 0.34525 0.35245 -0.00720 35 2PZ 0.70632 0.34949 0.35683 -0.00734 36 3S 0.59474 0.28976 0.30499 -0.01523 37 3PX 0.25229 0.11858 0.13371 -0.01512 38 3PY 0.28750 0.13973 0.14777 -0.00804 39 3PZ 0.33406 0.16002 0.17404 -0.01402 40 4XX -0.00253 -0.00146 -0.00107 -0.00040 41 4YY -0.00257 -0.00126 -0.00131 0.00005 42 4ZZ 0.00345 0.00178 0.00167 0.00011 43 4XY 0.00902 0.00496 0.00406 0.00089 44 4XZ 0.00497 0.00405 0.00092 0.00313 45 4YZ 0.01421 0.00834 0.00587 0.00247 46 4 C 1S 1.99179 0.99583 0.99596 -0.00012 47 2S 0.70038 0.36295 0.33743 0.02552 48 2PX 0.70939 0.36334 0.34605 0.01729 49 2PY 0.69055 0.39394 0.29660 0.09734 50 2PZ 0.60373 0.51628 0.08745 0.42884 51 3S 0.57761 0.32607 0.25154 0.07453 52 3PX 0.17726 0.09530 0.08196 0.01333 53 3PY 0.24718 0.16017 0.08702 0.07315 54 3PZ 0.38894 0.34306 0.04588 0.29718 55 4XX 0.00245 -0.00248 0.00494 -0.00742 56 4YY 0.00382 -0.00006 0.00388 -0.00394 57 4ZZ -0.01823 -0.00474 -0.01349 0.00874 58 4XY 0.00872 0.00430 0.00442 -0.00013 59 4XZ 0.00400 0.00212 0.00189 0.00023 60 4YZ 0.00613 0.00258 0.00355 -0.00097 61 5 C 1S 1.99207 0.99603 0.99604 -0.00002 62 2S 0.68059 0.33805 0.34255 -0.00450 63 2PX 0.69733 0.34239 0.35494 -0.01256 64 2PY 0.70051 0.34601 0.35449 -0.00848 65 2PZ 0.70812 0.35023 0.35789 -0.00767 66 3S 0.59366 0.28961 0.30406 -0.01445 67 3PX 0.25674 0.12147 0.13527 -0.01380 68 3PY 0.28877 0.13987 0.14890 -0.00903 69 3PZ 0.33271 0.15940 0.17331 -0.01392 70 4XX -0.00291 -0.00162 -0.00128 -0.00034 71 4YY -0.00219 -0.00105 -0.00114 0.00008 72 4ZZ 0.00320 0.00168 0.00152 0.00016 73 4XY 0.00943 0.00516 0.00427 0.00090 74 4XZ 0.00520 0.00393 0.00127 0.00266 75 4YZ 0.01420 0.00853 0.00567 0.00285 76 6 C 1S 1.99187 0.99594 0.99593 0.00001 77 2S 0.67775 0.33977 0.33798 0.00179 78 2PX 0.69925 0.35160 0.34765 0.00394 79 2PY 0.70438 0.35287 0.35151 0.00136 80 2PZ 0.71512 0.35787 0.35725 0.00062 81 3S 0.63525 0.31755 0.31770 -0.00015 82 3PX 0.30859 0.15407 0.15452 -0.00045 83 3PY 0.32584 0.16325 0.16260 0.00065 84 3PZ 0.35717 0.17929 0.17789 0.00140 85 4XX 0.00117 0.00057 0.00061 -0.00004 86 4YY -0.00168 -0.00088 -0.00080 -0.00009 87 4ZZ 0.00455 0.00227 0.00229 -0.00002 88 4XY 0.00910 0.00458 0.00453 0.00005 89 4XZ 0.00225 0.00111 0.00114 -0.00003 90 4YZ 0.01219 0.00610 0.00609 0.00000 91 7 H 1S 0.52737 0.26357 0.26380 -0.00023 92 2S 0.33233 0.16661 0.16572 0.00089 93 8 H 1S 0.52635 0.26296 0.26339 -0.00043 94 2S 0.32602 0.16414 0.16187 0.00227 95 9 H 1S 0.52701 0.26331 0.26370 -0.00039 96 2S 0.33030 0.16492 0.16538 -0.00046 97 10 H 1S 0.52459 0.27805 0.24654 0.03150 98 2S 0.33754 0.18337 0.15417 0.02919 99 11 H 1S 0.52889 0.26981 0.25908 0.01073 100 2S 0.33467 0.17188 0.16280 0.00908 101 12 H 1S 0.52946 0.25607 0.27339 -0.01731 102 2S 0.35369 0.16140 0.19229 -0.03089 103 13 H 1S 0.52440 0.27787 0.24652 0.03135 104 2S 0.34155 0.18497 0.15658 0.02838 105 14 H 1S 0.52885 0.26944 0.25941 0.01003 106 2S 0.33868 0.17351 0.16517 0.00834 107 15 H 1S 0.53053 0.26503 0.26550 -0.00047 108 2S 0.33259 0.16725 0.16533 0.00192 109 16 H 1S 0.53135 0.26546 0.26589 -0.00043 110 2S 0.33715 0.16831 0.16884 -0.00053 111 17 H 1S 0.52700 0.26347 0.26353 -0.00006 112 2S 0.33087 0.16534 0.16553 -0.00019 113 18 H 1S 0.52688 0.26352 0.26336 0.00016 114 2S 0.33163 0.16577 0.16586 -0.00010 115 19 H 1S 0.52686 0.26352 0.26334 0.00019 116 2S 0.33207 0.16592 0.16615 -0.00022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.071675 0.365263 -0.042136 0.003581 -0.000126 0.000001 2 C 0.365263 4.959182 0.381488 -0.033806 0.003011 -0.000120 3 C -0.042136 0.381488 4.993263 0.390459 -0.033666 0.003237 4 C 0.003581 -0.033806 0.390459 5.198477 0.391641 -0.039446 5 C -0.000126 0.003011 -0.033666 0.391641 4.972034 0.367585 6 C 0.000001 -0.000120 0.003237 -0.039446 0.367585 5.066048 7 H -0.000000 0.000001 -0.000130 0.003997 -0.027763 0.369238 8 H 0.000000 -0.000001 -0.000004 0.000236 -0.035645 0.377567 9 H -0.000000 0.000001 0.000065 -0.004633 -0.034830 0.378523 10 H 0.000005 -0.000053 -0.001098 -0.047317 0.361917 -0.041348 11 H -0.000004 0.000098 -0.005239 -0.045321 0.372361 -0.034945 12 H 0.000111 -0.004173 -0.050890 0.368130 -0.052827 -0.003585 13 H -0.002332 -0.043390 0.358528 -0.046433 -0.000893 -0.000067 14 H -0.003091 -0.036566 0.367939 -0.043815 -0.005425 0.000129 15 H -0.037565 0.377014 -0.041287 0.001493 -0.000002 -0.000003 16 H -0.039006 0.378083 -0.040955 -0.003503 0.000065 0.000002 17 H 0.371865 -0.026799 0.004038 -0.000115 0.000001 -0.000000 18 H 0.377496 -0.034646 -0.004403 0.000078 0.000001 0.000000 19 H 0.377229 -0.034875 -0.004494 0.000024 -0.000000 0.000000 7 8 9 10 11 12 1 C -0.000000 0.000000 -0.000000 0.000005 -0.000004 0.000111 2 C 0.000001 -0.000001 0.000001 -0.000053 0.000098 -0.004173 3 C -0.000130 -0.000004 0.000065 -0.001098 -0.005239 -0.050890 4 C 0.003997 0.000236 -0.004633 -0.047317 -0.045321 0.368130 5 C -0.027763 -0.035645 -0.034830 0.361917 0.372361 -0.052827 6 C 0.369238 0.377567 0.378523 -0.041348 -0.034945 -0.003585 7 H 0.581291 -0.030230 -0.031814 -0.001876 -0.003056 0.000033 8 H -0.030230 0.572404 -0.032577 0.005629 -0.005117 0.000103 9 H -0.031814 -0.032577 0.577945 -0.004779 0.005154 0.004257 10 H -0.001876 0.005629 -0.004779 0.634015 -0.045672 0.000685 11 H -0.003056 -0.005117 0.005154 -0.045672 0.613925 0.005246 12 H 0.000033 0.000103 0.004257 0.000685 0.005246 0.605592 13 H 0.000006 0.000008 -0.000003 0.002645 -0.000626 0.000547 14 H -0.000004 -0.000014 0.000009 -0.000638 0.006767 0.005262 15 H 0.000000 0.000002 0.000000 0.000009 -0.000013 -0.000003 16 H -0.000000 0.000000 -0.000001 -0.000002 0.000008 0.004647 17 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 18 H 0.000000 0.000000 -0.000000 0.000000 -0.000002 0.000008 19 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000003 13 14 15 16 17 18 1 C -0.002332 -0.003091 -0.037565 -0.039006 0.371865 0.377496 2 C -0.043390 -0.036566 0.377014 0.378083 -0.026799 -0.034646 3 C 0.358528 0.367939 -0.041287 -0.040955 0.004038 -0.004403 4 C -0.046433 -0.043815 0.001493 -0.003503 -0.000115 0.000078 5 C -0.000893 -0.005425 -0.000002 0.000065 0.000001 0.000001 6 C -0.000067 0.000129 -0.000003 0.000002 -0.000000 0.000000 7 H 0.000006 -0.000004 0.000000 -0.000000 0.000000 0.000000 8 H 0.000008 -0.000014 0.000002 0.000000 -0.000000 0.000000 9 H -0.000003 0.000009 0.000000 -0.000001 0.000000 -0.000000 10 H 0.002645 -0.000638 0.000009 -0.000002 -0.000000 0.000000 11 H -0.000626 0.006767 -0.000013 0.000008 0.000000 -0.000002 12 H 0.000547 0.005262 -0.000003 0.004647 0.000000 0.000008 13 H 0.638279 -0.045992 0.006339 -0.005654 -0.000037 -0.000415 14 H -0.045992 0.618967 -0.006036 0.005835 -0.000052 0.004701 15 H 0.006339 -0.006036 0.604636 -0.039652 -0.002562 -0.004460 16 H -0.005654 0.005835 -0.039652 0.610731 -0.002837 0.005236 17 H -0.000037 -0.000052 -0.002562 -0.002837 0.576921 -0.031366 18 H -0.000415 0.004701 -0.004460 0.005236 -0.031366 0.579217 19 H 0.005439 -0.000445 0.005204 -0.004497 -0.031182 -0.032931 19 1 C 0.377229 2 C -0.034875 3 C -0.004494 4 C 0.000024 5 C -0.000000 6 C 0.000000 7 H 0.000000 8 H -0.000000 9 H 0.000000 10 H -0.000000 11 H 0.000000 12 H 0.000003 13 H 0.005439 14 H -0.000445 15 H 0.005204 16 H -0.004497 17 H -0.031182 18 H -0.032931 19 H 0.579455 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.003404 -0.005626 0.000174 0.000581 -0.000008 -0.000000 2 C -0.005626 0.025536 0.007930 -0.011441 0.000242 0.000007 3 C 0.000174 0.007930 -0.072934 -0.025419 -0.001555 0.000233 4 C 0.000581 -0.011441 -0.025419 1.179914 -0.022804 -0.011566 5 C -0.000008 0.000242 -0.001555 -0.022804 -0.074641 0.008075 6 C -0.000000 0.000007 0.000233 -0.011566 0.008075 0.021539 7 H 0.000000 -0.000000 -0.000009 0.000495 0.000089 -0.003797 8 H 0.000000 -0.000006 -0.000067 0.005394 -0.001091 -0.006143 9 H -0.000000 0.000001 0.000031 -0.000379 0.001131 0.000706 10 H 0.000004 -0.000075 -0.000919 -0.029325 0.002489 -0.007568 11 H -0.000007 0.000147 0.001505 -0.015588 0.006602 0.006703 12 H -0.000069 0.000796 0.002581 -0.008009 0.002946 0.000805 13 H 0.002064 -0.008339 0.003580 -0.029031 -0.001001 -0.000069 14 H -0.001388 0.007070 0.006051 -0.014389 0.001460 0.000132 15 H 0.002243 -0.006231 -0.001223 0.005540 -0.000074 -0.000007 16 H -0.000389 0.000695 0.001060 -0.000385 0.000031 0.000001 17 H 0.000119 0.000281 -0.000049 -0.000010 0.000000 0.000000 18 H 0.000357 -0.000328 -0.000008 0.000005 0.000000 -0.000000 19 H 0.000103 0.000007 -0.000035 -0.000003 -0.000000 -0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 -0.000000 0.000004 -0.000007 -0.000069 2 C -0.000000 -0.000006 0.000001 -0.000075 0.000147 0.000796 3 C -0.000009 -0.000067 0.000031 -0.000919 0.001505 0.002581 4 C 0.000495 0.005394 -0.000379 -0.029325 -0.015588 -0.008009 5 C 0.000089 -0.001091 0.001131 0.002489 0.006602 0.002946 6 C -0.003797 -0.006143 0.000706 -0.007568 0.006703 0.000805 7 H 0.001557 0.001839 -0.000565 0.002220 -0.001106 -0.000063 8 H 0.001839 0.003657 -0.000943 0.001095 -0.001608 -0.000272 9 H -0.000565 -0.000943 0.000119 -0.001473 0.000308 0.000229 10 H 0.002220 0.001095 -0.001473 0.110215 -0.017115 -0.001192 11 H -0.001106 -0.001608 0.000308 -0.017115 0.038124 0.000307 12 H -0.000063 -0.000272 0.000229 -0.001192 0.000307 -0.045291 13 H 0.000004 0.000015 -0.000013 0.003705 -0.001333 -0.001174 14 H -0.000006 -0.000041 0.000006 -0.001368 0.002915 0.000282 15 H 0.000000 0.000008 -0.000001 0.000017 -0.000048 -0.000271 16 H -0.000000 -0.000001 0.000000 -0.000012 0.000006 0.000197 17 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 18 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 19 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 13 14 15 16 17 18 1 C 0.002064 -0.001388 0.002243 -0.000389 0.000119 0.000357 2 C -0.008339 0.007070 -0.006231 0.000695 0.000281 -0.000328 3 C 0.003580 0.006051 -0.001223 0.001060 -0.000049 -0.000008 4 C -0.029031 -0.014389 0.005540 -0.000385 -0.000010 0.000005 5 C -0.001001 0.001460 -0.000074 0.000031 0.000000 0.000000 6 C -0.000069 0.000132 -0.000007 0.000001 0.000000 -0.000000 7 H 0.000004 -0.000006 0.000000 -0.000000 -0.000000 0.000000 8 H 0.000015 -0.000041 0.000008 -0.000001 -0.000000 0.000000 9 H -0.000013 0.000006 -0.000001 0.000000 0.000000 -0.000000 10 H 0.003705 -0.001368 0.000017 -0.000012 -0.000000 0.000000 11 H -0.001333 0.002915 -0.000048 0.000006 0.000000 -0.000000 12 H -0.001174 0.000282 -0.000271 0.000197 0.000000 0.000000 13 H 0.107315 -0.016041 0.001056 -0.001247 -0.000039 0.000048 14 H -0.016041 0.035015 -0.001473 0.000251 0.000013 -0.000082 15 H 0.001056 -0.001473 0.002607 -0.000617 -0.000167 0.000078 16 H -0.001247 0.000251 -0.000617 -0.000546 0.000030 -0.000022 17 H -0.000039 0.000013 -0.000167 0.000030 -0.000323 -0.000047 18 H 0.000048 -0.000082 0.000078 -0.000022 -0.000047 0.000015 19 H 0.000231 -0.000042 0.000007 -0.000006 -0.000056 0.000047 19 1 C 0.000103 2 C 0.000007 3 C -0.000035 4 C -0.000003 5 C -0.000000 6 C -0.000000 7 H 0.000000 8 H 0.000000 9 H -0.000000 10 H 0.000000 11 H -0.000000 12 H -0.000001 13 H 0.000231 14 H -0.000042 15 H 0.000007 16 H -0.000006 17 H -0.000056 18 H 0.000047 19 H -0.000289 Mulliken charges and spin densities: 1 2 1 C -0.442968 0.001561 2 C -0.249714 0.010665 3 C -0.274717 -0.079075 4 C -0.093726 1.023579 5 C -0.277441 -0.078109 6 C -0.442817 0.009052 7 H 0.140309 0.000657 8 H 0.147637 0.001837 9 H 0.142685 -0.000843 10 H 0.137877 0.060699 11 H 0.136433 0.019811 12 H 0.116854 -0.048198 13 H 0.134052 0.059731 14 H 0.132469 0.018364 15 H 0.136885 0.001445 16 H 0.131501 -0.000955 17 H 0.142124 -0.000246 18 H 0.141486 0.000062 19 H 0.141070 -0.000037 Sum of Mulliken charges = -0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.018287 0.001341 2 C 0.018672 0.011155 3 C -0.008196 -0.000980 4 C 0.023129 0.975381 5 C -0.003131 0.002401 6 C -0.012186 0.010703 Electronic spatial extent (au): = 1124.1969 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0177 Y= -0.1402 Z= -0.1167 Tot= 0.1833 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8854 YY= -40.5530 ZZ= -40.4414 XY= 0.4550 XZ= 0.0873 YZ= -0.4106 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2588 YY= 0.0736 ZZ= 0.1852 XY= 0.4550 XZ= 0.0873 YZ= -0.4106 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3436 YYY= 0.3394 ZZZ= 0.3628 XYY= 0.0561 XXY= -0.1703 XXZ= -0.4421 XZZ= 0.4106 YZZ= -0.2304 YYZ= -0.3208 XYZ= 0.5074 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1353.7869 YYYY= -136.8130 ZZZZ= -83.5746 XXXY= 13.8563 XXXZ= 0.0174 YYYX= 0.7467 YYYZ= -0.9864 ZZZX= -0.2038 ZZZY= -0.0739 XXYY= -244.5577 XXZZ= -235.9175 YYZZ= -33.6119 XXYZ= -0.5151 YYXZ= 0.5183 ZZXY= -1.7377 N-N= 2.326462513183D+02 E-N=-1.010944637193D+03 KE= 2.339930880921D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.180962 15.884465 2 O -10.180150 15.873524 3 O -10.178586 15.885497 4 O -10.177566 15.885717 5 O -10.171483 15.882545 6 O -10.170822 15.882702 7 O -0.800575 1.344365 8 O -0.764160 1.342350 9 O -0.704299 1.386432 10 O -0.635174 1.398515 11 O -0.581843 1.332289 12 O -0.560803 1.180630 13 O -0.463421 0.865187 14 O -0.440854 0.941997 15 O -0.433867 1.012868 16 O -0.419550 1.044469 17 O -0.389145 1.025238 18 O -0.381065 1.184957 19 O -0.373417 1.118992 20 O -0.347173 1.078587 21 O -0.341574 1.150698 22 O -0.329642 1.185689 23 O -0.325377 1.080685 24 O -0.315557 1.405434 25 O -0.177358 1.263494 26 V 0.099424 0.885803 27 V 0.108999 0.927622 28 V 0.124214 0.883242 29 V 0.138728 1.014151 30 V 0.148187 1.016433 31 V 0.160038 1.003325 32 V 0.165985 0.990603 33 V 0.170958 0.976912 34 V 0.177841 1.185704 35 V 0.189082 1.038725 36 V 0.192884 0.919344 37 V 0.198297 0.995734 38 V 0.204916 1.046636 39 V 0.230790 1.420174 40 V 0.254644 1.383190 41 V 0.273061 1.532551 42 V 0.299333 1.552398 43 V 0.303552 1.547680 44 V 0.496475 1.659367 45 V 0.502201 1.827653 46 V 0.525186 1.761360 47 V 0.550644 1.657439 48 V 0.555424 1.657898 49 V 0.575929 1.997496 50 V 0.587475 1.888420 51 V 0.592532 2.021077 52 V 0.616140 2.264090 53 V 0.657722 2.018103 54 V 0.675808 2.654674 55 V 0.678479 2.665732 56 V 0.723958 2.254473 57 V 0.770068 2.363929 58 V 0.799395 2.488091 59 V 0.826916 2.561620 60 V 0.833019 2.339407 61 V 0.856451 2.638885 62 V 0.868361 2.535942 63 V 0.881745 2.569996 64 V 0.896211 2.538713 65 V 0.906933 2.500528 66 V 0.913741 2.500172 67 V 0.922506 2.639583 68 V 0.935239 2.410053 69 V 0.948906 2.502792 70 V 0.962084 2.490110 71 V 0.967929 2.627601 72 V 0.974515 2.376448 73 V 0.986570 2.607492 74 V 1.001956 2.206941 75 V 1.099530 2.208031 76 V 1.160705 2.133701 77 V 1.281963 2.345183 78 V 1.390916 2.492088 79 V 1.427643 2.407152 80 V 1.456573 2.587420 81 V 1.514198 2.625993 82 V 1.550668 2.561383 83 V 1.595284 2.731176 84 V 1.701838 2.872177 85 V 1.762590 2.913500 86 V 1.832656 3.008083 87 V 1.851888 3.034085 88 V 1.907332 3.168332 89 V 1.931377 3.321468 90 V 1.936235 3.224385 91 V 1.963974 3.304893 92 V 1.979702 3.255313 93 V 2.020785 3.324880 94 V 2.046755 3.387078 95 V 2.059755 3.381654 96 V 2.125543 3.403465 97 V 2.154550 3.447767 98 V 2.245324 3.606412 99 V 2.260418 3.635805 100 V 2.314314 3.682085 101 V 2.331353 3.674841 102 V 2.345118 3.683244 103 V 2.372104 3.705533 104 V 2.453417 3.799626 105 V 2.469717 3.878982 106 V 2.575052 4.172640 107 V 2.611502 4.215575 108 V 2.659491 4.258293 109 V 2.798657 4.377924 110 V 2.844826 4.438906 111 V 4.099643 10.157781 112 V 4.179920 10.237755 113 V 4.222666 10.179987 114 V 4.338829 10.288364 115 V 4.445822 10.329114 116 V 4.534545 10.359350 Orbital energies and kinetic energies (beta): 1 2 1 O -10.181833 15.884706 2 O -10.179478 15.884303 3 O -10.177291 15.885633 4 O -10.171234 15.882725 5 O -10.170814 15.882740 6 O -10.166530 15.894062 7 O -0.791334 1.331094 8 O -0.761331 1.343022 9 O -0.698093 1.381033 10 O -0.630174 1.384085 11 O -0.580285 1.323664 12 O -0.544824 1.171928 13 O -0.457354 0.870349 14 O -0.437893 0.955688 15 O -0.429490 0.995087 16 O -0.416176 1.031010 17 O -0.384266 1.051139 18 O -0.377076 1.194541 19 O -0.371214 1.104098 20 O -0.342475 1.081605 21 O -0.339316 1.144280 22 O -0.326432 1.177786 23 O -0.323286 1.080740 24 O -0.312320 1.420444 25 V -0.028042 1.081647 26 V 0.100553 0.883159 27 V 0.110176 0.922137 28 V 0.127105 0.883568 29 V 0.140731 1.002291 30 V 0.150105 1.017364 31 V 0.162216 0.987281 32 V 0.167557 0.976553 33 V 0.172953 0.989778 34 V 0.180916 1.151156 35 V 0.190487 1.049594 36 V 0.193640 0.913441 37 V 0.200744 0.981416 38 V 0.210081 1.080683 39 V 0.237500 1.389919 40 V 0.256610 1.387152 41 V 0.274268 1.533288 42 V 0.308217 1.458850 43 V 0.312007 1.672674 44 V 0.497997 1.661405 45 V 0.505014 1.823796 46 V 0.531484 1.728868 47 V 0.553654 1.598808 48 V 0.560906 1.636455 49 V 0.584707 2.058325 50 V 0.595989 2.068591 51 V 0.608151 1.970005 52 V 0.625690 2.280329 53 V 0.671711 2.244515 54 V 0.677548 2.563661 55 V 0.685114 2.635116 56 V 0.728051 2.275895 57 V 0.775463 2.404679 58 V 0.803219 2.494847 59 V 0.831347 2.677522 60 V 0.842883 2.228551 61 V 0.861592 2.659464 62 V 0.873235 2.555052 63 V 0.883813 2.564766 64 V 0.897221 2.544511 65 V 0.910134 2.471665 66 V 0.917539 2.492197 67 V 0.927952 2.660975 68 V 0.939169 2.400707 69 V 0.950790 2.493474 70 V 0.965376 2.574560 71 V 0.969833 2.600876 72 V 0.979853 2.424164 73 V 0.989632 2.490282 74 V 1.004955 2.188987 75 V 1.104973 2.209698 76 V 1.173344 2.121229 77 V 1.283629 2.347922 78 V 1.400105 2.477114 79 V 1.431066 2.415032 80 V 1.471817 2.596863 81 V 1.517475 2.632020 82 V 1.552199 2.557525 83 V 1.598567 2.731032 84 V 1.707628 2.878298 85 V 1.771466 2.906659 86 V 1.845234 3.022756 87 V 1.860659 3.029958 88 V 1.919037 3.216437 89 V 1.937377 3.309559 90 V 1.946199 3.206016 91 V 1.966032 3.313416 92 V 1.987251 3.223891 93 V 2.039963 3.372818 94 V 2.055442 3.342185 95 V 2.060568 3.387393 96 V 2.143359 3.419098 97 V 2.170440 3.452439 98 V 2.246789 3.607490 99 V 2.264999 3.632980 100 V 2.315409 3.681864 101 V 2.332036 3.676922 102 V 2.349289 3.680528 103 V 2.381320 3.700591 104 V 2.468248 3.793584 105 V 2.473111 3.881219 106 V 2.576207 4.172372 107 V 2.626194 4.193933 108 V 2.663183 4.253758 109 V 2.804081 4.380787 110 V 2.852350 4.435487 111 V 4.111946 10.168160 112 V 4.182038 10.242144 113 V 4.232908 10.184363 114 V 4.341499 10.282793 115 V 4.447550 10.327201 116 V 4.540406 10.348766 Total kinetic energy from orbitals= 2.339930880921D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00098 -1.10373 -0.39384 -0.36816 2 C(13) 0.01229 13.81619 4.92996 4.60859 3 C(13) -0.02445 -27.48594 -9.80767 -9.16832 4 C(13) 0.13203 148.42931 52.96327 49.51069 5 C(13) -0.02471 -27.78248 -9.91348 -9.26724 6 C(13) 0.01155 12.98493 4.63335 4.33131 7 H(1) -0.00022 -1.00044 -0.35698 -0.33371 8 H(1) -0.00040 -1.78545 -0.63709 -0.59556 9 H(1) -0.00035 -1.58230 -0.56460 -0.52780 10 H(1) 0.02809 125.56983 44.80644 41.88559 11 H(1) 0.00948 42.38415 15.12372 14.13783 12 H(1) -0.01387 -61.99187 -22.12024 -20.67826 13 H(1) 0.02796 124.98120 44.59640 41.68924 14 H(1) 0.00885 39.57423 14.12107 13.20054 15 H(1) -0.00042 -1.89286 -0.67542 -0.63139 16 H(1) -0.00039 -1.73163 -0.61789 -0.57761 17 H(1) -0.00005 -0.21743 -0.07759 -0.07253 18 H(1) 0.00015 0.66046 0.23567 0.22030 19 H(1) 0.00018 0.80914 0.28872 0.26990 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004533 -0.002726 -0.001807 2 Atom 0.018498 -0.007915 -0.010583 3 Atom 0.012027 -0.005521 -0.006506 4 Atom -0.527352 -0.268056 0.795407 5 Atom 0.009794 -0.003335 -0.006459 6 Atom 0.018908 -0.008467 -0.010441 7 Atom 0.006208 -0.003133 -0.003075 8 Atom 0.007992 -0.004316 -0.003676 9 Atom 0.008062 -0.003716 -0.004346 10 Atom 0.004514 0.001739 -0.006253 11 Atom -0.000657 0.004677 -0.004020 12 Atom -0.067122 0.052994 0.014128 13 Atom 0.006177 -0.000540 -0.005638 14 Atom 0.002202 0.002898 -0.005100 15 Atom 0.007997 -0.003550 -0.004448 16 Atom 0.006867 -0.002859 -0.004008 17 Atom 0.002619 -0.001204 -0.001415 18 Atom 0.002931 -0.001578 -0.001353 19 Atom 0.003750 -0.001923 -0.001828 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000968 -0.001130 0.001090 2 Atom 0.009541 -0.004304 -0.002102 3 Atom -0.012459 -0.000529 0.003705 4 Atom 0.009312 0.021926 0.579056 5 Atom 0.013748 -0.001032 0.002783 6 Atom -0.006426 0.001465 -0.000966 7 Atom 0.001003 -0.001380 0.000165 8 Atom -0.004083 -0.006033 0.002853 9 Atom -0.004467 0.002952 -0.000856 10 Atom 0.011910 0.002402 0.004597 11 Atom 0.010980 -0.006982 -0.007668 12 Atom -0.006537 0.004442 -0.034796 13 Atom -0.011093 -0.003753 0.005142 14 Atom -0.011712 0.007057 -0.006147 15 Atom 0.005441 0.005343 0.003485 16 Atom 0.005609 -0.003634 -0.001598 17 Atom 0.000559 0.000314 0.000215 18 Atom -0.001172 0.001588 -0.000368 19 Atom -0.000647 -0.000330 0.000492 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0035 -0.464 -0.165 -0.155 0.0258 0.8417 -0.5394 1 C(13) Bbb -0.0014 -0.194 -0.069 -0.065 0.2390 0.5187 0.8208 Bcc 0.0049 0.658 0.235 0.219 0.9707 -0.1501 -0.1878 Baa -0.0118 -1.586 -0.566 -0.529 -0.0919 0.6371 0.7653 2 C(13) Bbb -0.0105 -1.403 -0.500 -0.468 -0.3263 0.7069 -0.6276 Bcc 0.0223 2.988 1.066 0.997 0.9408 0.3073 -0.1429 Baa -0.0134 -1.794 -0.640 -0.598 0.3942 0.8210 -0.4130 3 C(13) Bbb -0.0053 -0.713 -0.254 -0.238 0.2641 0.3292 0.9066 Bcc 0.0187 2.507 0.895 0.836 0.8802 -0.4665 -0.0871 Baa -0.5277 -70.816 -25.269 -23.622 0.9983 0.0452 -0.0363 4 C(13) Bbb -0.5225 -70.110 -25.017 -23.386 -0.0560 0.9144 -0.4009 Bcc 1.0502 140.926 50.286 47.008 0.0151 0.4022 0.9154 Baa -0.0132 -1.778 -0.634 -0.593 -0.4839 0.7815 -0.3938 5 C(13) Bbb -0.0052 -0.702 -0.250 -0.234 -0.2301 0.3205 0.9189 Bcc 0.0185 2.480 0.885 0.827 0.8443 0.5353 0.0248 Baa -0.0109 -1.464 -0.522 -0.488 0.0707 0.5218 0.8501 6 C(13) Bbb -0.0095 -1.277 -0.456 -0.426 0.2134 0.8246 -0.5239 Bcc 0.0204 2.741 0.978 0.914 0.9744 -0.2185 0.0531 Baa -0.0036 -1.900 -0.678 -0.634 0.1706 -0.6771 0.7158 7 H(1) Bbb -0.0029 -1.572 -0.561 -0.524 0.0233 0.7290 0.6841 Bcc 0.0065 3.471 1.239 1.158 0.9851 0.1001 -0.1401 Baa -0.0070 -3.747 -1.337 -1.250 0.1536 -0.5978 0.7868 8 H(1) Bbb -0.0050 -2.661 -0.950 -0.888 0.4582 0.7485 0.4793 Bcc 0.0120 6.408 2.287 2.138 0.8755 -0.2869 -0.3889 Baa -0.0053 -2.815 -1.004 -0.939 0.3696 0.8377 -0.4020 9 H(1) Bbb -0.0049 -2.634 -0.940 -0.879 -0.0482 0.4493 0.8921 Bcc 0.0102 5.449 1.944 1.818 0.9280 -0.3103 0.2064 Baa -0.0100 -5.359 -1.912 -1.788 -0.4788 0.6938 -0.5379 10 H(1) Bbb -0.0061 -3.269 -1.167 -1.091 -0.5032 0.2851 0.8158 Bcc 0.0162 8.629 3.079 2.878 0.7194 0.6613 0.2126 Baa -0.0098 -5.221 -1.863 -1.741 0.7847 -0.3117 0.5357 11 H(1) Bbb -0.0084 -4.458 -1.591 -1.487 -0.2458 0.6370 0.7307 Bcc 0.0181 9.679 3.454 3.229 0.5690 0.7050 -0.4232 Baa -0.0676 -36.051 -12.864 -12.025 0.9984 0.0439 -0.0356 12 H(1) Bbb -0.0063 -3.355 -1.197 -1.119 0.0085 0.5069 0.8620 Bcc 0.0739 39.406 14.061 13.145 -0.0559 0.8609 -0.5057 Baa -0.0100 -5.346 -1.908 -1.783 0.3839 0.7451 -0.5454 13 H(1) Bbb -0.0061 -3.254 -1.161 -1.085 0.5235 0.3110 0.7932 Bcc 0.0161 8.600 3.069 2.869 0.7606 -0.5901 -0.2706 Baa -0.0098 -5.206 -1.858 -1.737 0.7163 0.3781 -0.5865 14 H(1) Bbb -0.0083 -4.415 -1.575 -1.473 0.2443 0.6514 0.7183 Bcc 0.0180 9.621 3.433 3.209 -0.6536 0.6578 -0.3742 Baa -0.0075 -4.021 -1.435 -1.341 -0.0571 -0.6117 0.7890 15 H(1) Bbb -0.0049 -2.637 -0.941 -0.880 -0.5035 0.7001 0.5063 Bcc 0.0125 6.658 2.376 2.221 0.8621 0.3683 0.3480 Baa -0.0054 -2.896 -1.033 -0.966 -0.4469 0.8817 -0.1514 16 H(1) Bbb -0.0051 -2.713 -0.968 -0.905 0.1720 0.2507 0.9527 Bcc 0.0105 5.609 2.001 1.871 0.8779 0.3997 -0.2637 Baa -0.0015 -0.827 -0.295 -0.276 0.0092 -0.5402 0.8415 17 H(1) Bbb -0.0012 -0.628 -0.224 -0.210 -0.1662 0.8290 0.5340 Bcc 0.0027 1.455 0.519 0.485 0.9860 0.1448 0.0822 Baa -0.0019 -1.008 -0.360 -0.336 -0.3787 -0.5211 0.7649 18 H(1) Bbb -0.0019 -0.987 -0.352 -0.329 0.0133 0.8233 0.5675 Bcc 0.0037 1.995 0.712 0.665 0.9254 -0.2251 0.3048 Baa -0.0024 -1.271 -0.453 -0.424 0.0452 0.7599 -0.6485 19 H(1) Bbb -0.0015 -0.783 -0.279 -0.261 0.1272 0.6395 0.7582 Bcc 0.0038 2.054 0.733 0.685 0.9908 -0.1168 -0.0677 --------------------------------------------------------------------------------- ******************************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: C6H13 3-hexyl radical Storage needed: 41586 in NPA, 54548 in NBO ( 104855605 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 1.99946 2 C 1 S Val( 2S) 1.10162 3 C 1 S Ryd( 3S) 0.00030 4 C 1 S Ryd( 4S) 0.00001 5 C 1 px Val( 2p) 1.11922 6 C 1 px Ryd( 3p) 0.00131 7 C 1 py Val( 2p) 1.20957 8 C 1 py Ryd( 3p) 0.00145 9 C 1 pz Val( 2p) 1.23698 10 C 1 pz Ryd( 3p) 0.00103 11 C 1 dxy Ryd( 3d) 0.00092 12 C 1 dxz Ryd( 3d) 0.00022 13 C 1 dyz Ryd( 3d) 0.00115 14 C 1 dx2y2 Ryd( 3d) 0.00039 15 C 1 dz2 Ryd( 3d) 0.00063 16 C 2 S Cor( 1S) 1.99936 17 C 2 S Val( 2S) 1.03655 18 C 2 S Ryd( 3S) 0.00082 19 C 2 S Ryd( 4S) 0.00002 20 C 2 px Val( 2p) 1.02788 21 C 2 px Ryd( 3p) 0.00194 22 C 2 py Val( 2p) 1.13813 23 C 2 py Ryd( 3p) 0.00118 24 C 2 pz Val( 2p) 1.23586 25 C 2 pz Ryd( 3p) 0.00257 26 C 2 dxy Ryd( 3d) 0.00068 27 C 2 dxz Ryd( 3d) 0.00030 28 C 2 dyz Ryd( 3d) 0.00141 29 C 2 dx2y2 Ryd( 3d) 0.00058 30 C 2 dz2 Ryd( 3d) 0.00057 31 C 3 S Cor( 1S) 1.99930 32 C 3 S Val( 2S) 1.04206 33 C 3 S Ryd( 3S) 0.00108 34 C 3 S Ryd( 4S) 0.00002 35 C 3 px Val( 2p) 1.07033 36 C 3 px Ryd( 3p) 0.00255 37 C 3 py Val( 2p) 1.15763 38 C 3 py Ryd( 3p) 0.00170 39 C 3 pz Val( 2p) 1.23459 40 C 3 pz Ryd( 3p) 0.00218 41 C 3 dxy Ryd( 3d) 0.00069 42 C 3 dxz Ryd( 3d) 0.00048 43 C 3 dyz Ryd( 3d) 0.00142 44 C 3 dx2y2 Ryd( 3d) 0.00065 45 C 3 dz2 Ryd( 3d) 0.00051 46 C 4 S Cor( 1S) 1.99929 47 C 4 S Val( 2S) 1.00310 48 C 4 S Ryd( 3S) 0.00125 49 C 4 S Ryd( 4S) 0.00002 50 C 4 px Val( 2p) 0.97829 51 C 4 px Ryd( 3p) 0.00238 52 C 4 py Val( 2p) 1.10002 53 C 4 py Ryd( 3p) 0.00272 54 C 4 pz Val( 2p) 1.01926 55 C 4 pz Ryd( 3p) 0.00500 56 C 4 dxy Ryd( 3d) 0.00064 57 C 4 dxz Ryd( 3d) 0.00027 58 C 4 dyz Ryd( 3d) 0.00080 59 C 4 dx2y2 Ryd( 3d) 0.00071 60 C 4 dz2 Ryd( 3d) 0.00036 61 C 5 S Cor( 1S) 1.99932 62 C 5 S Val( 2S) 1.04584 63 C 5 S Ryd( 3S) 0.00090 64 C 5 S Ryd( 4S) 0.00002 65 C 5 px Val( 2p) 1.06630 66 C 5 px Ryd( 3p) 0.00195 67 C 5 py Val( 2p) 1.16085 68 C 5 py Ryd( 3p) 0.00145 69 C 5 pz Val( 2p) 1.23223 70 C 5 pz Ryd( 3p) 0.00195 71 C 5 dxy Ryd( 3d) 0.00073 72 C 5 dxz Ryd( 3d) 0.00050 73 C 5 dyz Ryd( 3d) 0.00140 74 C 5 dx2y2 Ryd( 3d) 0.00060 75 C 5 dz2 Ryd( 3d) 0.00051 76 C 6 S Cor( 1S) 1.99947 77 C 6 S Val( 2S) 1.10330 78 C 6 S Ryd( 3S) 0.00031 79 C 6 S Ryd( 4S) 0.00001 80 C 6 px Val( 2p) 1.13606 81 C 6 px Ryd( 3p) 0.00155 82 C 6 py Val( 2p) 1.18446 83 C 6 py Ryd( 3p) 0.00134 84 C 6 pz Val( 2p) 1.23775 85 C 6 pz Ryd( 3p) 0.00101 86 C 6 dxy Ryd( 3d) 0.00084 87 C 6 dxz Ryd( 3d) 0.00019 88 C 6 dyz Ryd( 3d) 0.00122 89 C 6 dx2y2 Ryd( 3d) 0.00046 90 C 6 dz2 Ryd( 3d) 0.00060 91 H 7 S Val( 1S) 0.76912 92 H 7 S Ryd( 2S) 0.00087 93 H 8 S Val( 1S) 0.77125 94 H 8 S Ryd( 2S) 0.00128 95 H 9 S Val( 1S) 0.77462 96 H 9 S Ryd( 2S) 0.00109 97 H 10 S Val( 1S) 0.76464 98 H 10 S Ryd( 2S) 0.00256 99 H 11 S Val( 1S) 0.76520 100 H 11 S Ryd( 2S) 0.00180 101 H 12 S Val( 1S) 0.80872 102 H 12 S Ryd( 2S) 0.00125 103 H 13 S Val( 1S) 0.76691 104 H 13 S Ryd( 2S) 0.00258 105 H 14 S Val( 1S) 0.76729 106 H 14 S Ryd( 2S) 0.00188 107 H 15 S Val( 1S) 0.76839 108 H 15 S Ryd( 2S) 0.00182 109 H 16 S Val( 1S) 0.77239 110 H 16 S Ryd( 2S) 0.00165 111 H 17 S Val( 1S) 0.76733 112 H 17 S Ryd( 2S) 0.00081 113 H 18 S Val( 1S) 0.77472 114 H 18 S Ryd( 2S) 0.00109 115 H 19 S Val( 1S) 0.77508 116 H 19 S Ryd( 2S) 0.00113 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.67426 1.99946 4.66738 0.00742 6.67426 C 2 -0.44782 1.99936 4.43842 0.01005 6.44782 C 3 -0.51520 1.99930 4.50461 0.01128 6.51520 C 4 -0.11412 1.99929 4.10067 0.01417 6.11412 C 5 -0.51456 1.99932 4.50523 0.01001 6.51456 C 6 -0.66856 1.99947 4.66157 0.00752 6.66856 H 7 0.23001 0.00000 0.76912 0.00087 0.76999 H 8 0.22747 0.00000 0.77125 0.00128 0.77253 H 9 0.22429 0.00000 0.77462 0.00109 0.77571 H 10 0.23280 0.00000 0.76464 0.00256 0.76720 H 11 0.23300 0.00000 0.76520 0.00180 0.76700 H 12 0.19003 0.00000 0.80872 0.00125 0.80997 H 13 0.23051 0.00000 0.76691 0.00258 0.76949 H 14 0.23083 0.00000 0.76729 0.00188 0.76917 H 15 0.22979 0.00000 0.76839 0.00182 0.77021 H 16 0.22596 0.00000 0.77239 0.00165 0.77404 H 17 0.23185 0.00000 0.76733 0.00081 0.76815 H 18 0.22419 0.00000 0.77472 0.00109 0.77581 H 19 0.22379 0.00000 0.77508 0.00113 0.77621 ======================================================================= * Total * -0.00000 11.99620 36.92353 0.08026 49.00000 Natural Population -------------------------------------------------------- Core 11.99620 ( 99.9684% of 12) Valence 36.92353 ( 99.7933% of 37) Natural Minimal Basis 48.91974 ( 99.8362% of 49) Natural Rydberg Basis 0.08026 ( 0.1638% of 49) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.57) C 2 [core]2S( 1.04)2p( 3.40)3p( 0.01) C 3 [core]2S( 1.04)2p( 3.46)3p( 0.01) C 4 [core]2S( 1.00)2p( 3.10)3p( 0.01) C 5 [core]2S( 1.05)2p( 3.46)3p( 0.01) C 6 [core]2S( 1.10)2p( 3.56) H 7 1S( 0.77) H 8 1S( 0.77) H 9 1S( 0.77) H 10 1S( 0.76) H 11 1S( 0.77) H 12 1S( 0.81) H 13 1S( 0.77) H 14 1S( 0.77) H 15 1S( 0.77) H 16 1S( 0.77) H 17 1S( 0.77) H 18 1S( 0.77) H 19 1S( 0.78) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 0.99973 -10.04181 2 C 1 S Val( 2S) 0.55073 -0.24775 3 C 1 S Ryd( 3S) 0.00015 1.27212 4 C 1 S Ryd( 4S) 0.00001 4.24072 5 C 1 px Val( 2p) 0.55986 -0.06349 6 C 1 px Ryd( 3p) 0.00066 0.60909 7 C 1 py Val( 2p) 0.60481 -0.06979 8 C 1 py Ryd( 3p) 0.00073 0.65652 9 C 1 pz Val( 2p) 0.61861 -0.07197 10 C 1 pz Ryd( 3p) 0.00052 0.64910 11 C 1 dxy Ryd( 3d) 0.00046 2.20712 12 C 1 dxz Ryd( 3d) 0.00011 1.85179 13 C 1 dyz Ryd( 3d) 0.00058 2.18866 14 C 1 dx2y2 Ryd( 3d) 0.00019 1.95821 15 C 1 dz2 Ryd( 3d) 0.00031 2.09570 16 C 2 S Cor( 1S) 0.99968 -10.04380 17 C 2 S Val( 2S) 0.51950 -0.22710 18 C 2 S Ryd( 3S) 0.00042 1.37305 19 C 2 S Ryd( 4S) 0.00001 4.29341 20 C 2 px Val( 2p) 0.51559 -0.05746 21 C 2 px Ryd( 3p) 0.00102 0.69640 22 C 2 py Val( 2p) 0.57041 -0.06357 23 C 2 py Ryd( 3p) 0.00060 0.63203 24 C 2 pz Val( 2p) 0.61864 -0.06897 25 C 2 pz Ryd( 3p) 0.00127 0.78594 26 C 2 dxy Ryd( 3d) 0.00035 2.27484 27 C 2 dxz Ryd( 3d) 0.00015 1.89490 28 C 2 dyz Ryd( 3d) 0.00070 2.21623 29 C 2 dx2y2 Ryd( 3d) 0.00029 2.02365 30 C 2 dz2 Ryd( 3d) 0.00028 2.12145 31 C 3 S Cor( 1S) 0.99965 -10.04118 32 C 3 S Val( 2S) 0.51742 -0.22701 33 C 3 S Ryd( 3S) 0.00057 1.37716 34 C 3 S Ryd( 4S) 0.00001 4.30804 35 C 3 px Val( 2p) 0.52708 -0.06327 36 C 3 px Ryd( 3p) 0.00130 0.72385 37 C 3 py Val( 2p) 0.57413 -0.06886 38 C 3 py Ryd( 3p) 0.00088 0.66383 39 C 3 pz Val( 2p) 0.61108 -0.07464 40 C 3 pz Ryd( 3p) 0.00115 0.81819 41 C 3 dxy Ryd( 3d) 0.00037 2.29522 42 C 3 dxz Ryd( 3d) 0.00040 1.90525 43 C 3 dyz Ryd( 3d) 0.00083 2.21106 44 C 3 dx2y2 Ryd( 3d) 0.00032 2.07438 45 C 3 dz2 Ryd( 3d) 0.00024 2.13163 46 C 4 S Cor( 1S) 0.99966 -10.05297 47 C 4 S Val( 2S) 0.52551 -0.24004 48 C 4 S Ryd( 3S) 0.00078 0.98436 49 C 4 S Ryd( 4S) 0.00001 4.18630 50 C 4 px Val( 2p) 0.49856 -0.02005 51 C 4 px Ryd( 3p) 0.00115 0.80257 52 C 4 py Val( 2p) 0.62798 -0.05389 53 C 4 py Ryd( 3p) 0.00164 0.86730 54 C 4 pz Val( 2p) 0.87268 -0.15020 55 C 4 pz Ryd( 3p) 0.00413 0.70025 56 C 4 dxy Ryd( 3d) 0.00031 2.28767 57 C 4 dxz Ryd( 3d) 0.00015 1.95243 58 C 4 dyz Ryd( 3d) 0.00027 1.99706 59 C 4 dx2y2 Ryd( 3d) 0.00037 2.22991 60 C 4 dz2 Ryd( 3d) 0.00004 2.04453 61 C 5 S Cor( 1S) 0.99966 -10.04567 62 C 5 S Val( 2S) 0.51929 -0.23181 63 C 5 S Ryd( 3S) 0.00047 1.35703 64 C 5 S Ryd( 4S) 0.00001 4.30607 65 C 5 px Val( 2p) 0.52593 -0.06362 66 C 5 px Ryd( 3p) 0.00102 0.65298 67 C 5 py Val( 2p) 0.57499 -0.07011 68 C 5 py Ryd( 3p) 0.00075 0.63799 69 C 5 pz Val( 2p) 0.60972 -0.07366 70 C 5 pz Ryd( 3p) 0.00102 0.77626 71 C 5 dxy Ryd( 3d) 0.00039 2.30241 72 C 5 dxz Ryd( 3d) 0.00039 1.90500 73 C 5 dyz Ryd( 3d) 0.00084 2.21964 74 C 5 dx2y2 Ryd( 3d) 0.00031 2.04013 75 C 5 dz2 Ryd( 3d) 0.00025 2.09930 76 C 6 S Cor( 1S) 0.99974 -10.04336 77 C 6 S Val( 2S) 0.55275 -0.24822 78 C 6 S Ryd( 3S) 0.00016 1.25669 79 C 6 S Ryd( 4S) 0.00001 4.23607 80 C 6 px Val( 2p) 0.56986 -0.06564 81 C 6 px Ryd( 3p) 0.00079 0.63626 82 C 6 py Val( 2p) 0.59325 -0.06810 83 C 6 py Ryd( 3p) 0.00068 0.62835 84 C 6 pz Val( 2p) 0.61936 -0.07172 85 C 6 pz Ryd( 3p) 0.00049 0.63992 86 C 6 dxy Ryd( 3d) 0.00043 2.23571 87 C 6 dxz Ryd( 3d) 0.00009 1.85043 88 C 6 dyz Ryd( 3d) 0.00061 2.20641 89 C 6 dx2y2 Ryd( 3d) 0.00022 1.92139 90 C 6 dz2 Ryd( 3d) 0.00030 2.07892 91 H 7 S Val( 1S) 0.38447 0.09457 92 H 7 S Ryd( 2S) 0.00046 0.64946 93 H 8 S Val( 1S) 0.38557 0.09514 94 H 8 S Ryd( 2S) 0.00081 0.65695 95 H 9 S Val( 1S) 0.38703 0.09028 96 H 9 S Ryd( 2S) 0.00056 0.66439 97 H 10 S Val( 1S) 0.40951 0.07369 98 H 10 S Ryd( 2S) 0.00201 0.66661 99 H 11 S Val( 1S) 0.39103 0.08767 100 H 11 S Ryd( 2S) 0.00109 0.67152 101 H 12 S Val( 1S) 0.39127 0.08979 102 H 12 S Ryd( 2S) 0.00061 0.64211 103 H 13 S Val( 1S) 0.41043 0.07113 104 H 13 S Ryd( 2S) 0.00196 0.67857 105 H 14 S Val( 1S) 0.39148 0.08544 106 H 14 S Ryd( 2S) 0.00111 0.68112 107 H 15 S Val( 1S) 0.38397 0.09915 108 H 15 S Ryd( 2S) 0.00106 0.66452 109 H 16 S Val( 1S) 0.38586 0.09383 110 H 16 S Ryd( 2S) 0.00084 0.67347 111 H 17 S Val( 1S) 0.38360 0.09521 112 H 17 S Ryd( 2S) 0.00041 0.65066 113 H 18 S Val( 1S) 0.38741 0.09023 114 H 18 S Ryd( 2S) 0.00054 0.66349 115 H 19 S Val( 1S) 0.38750 0.08991 116 H 19 S Ryd( 2S) 0.00058 0.66415 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.33748 0.99973 2.33402 0.00373 3.33748 C 2 -0.22889 0.99968 2.22413 0.00508 3.22889 C 3 -0.23544 0.99965 2.22971 0.00608 3.23544 C 4 -0.53325 0.99966 2.52472 0.00887 3.53325 C 5 -0.23505 0.99966 2.22994 0.00545 3.23505 C 6 -0.33874 0.99974 2.33522 0.00378 3.33874 H 7 0.11507 0.00000 0.38447 0.00046 0.38493 H 8 0.11362 0.00000 0.38557 0.00081 0.38638 H 9 0.11241 0.00000 0.38703 0.00056 0.38759 H 10 0.08847 0.00000 0.40951 0.00201 0.41153 H 11 0.10788 0.00000 0.39103 0.00109 0.39212 H 12 0.10813 0.00000 0.39127 0.00061 0.39187 H 13 0.08761 0.00000 0.41043 0.00196 0.41239 H 14 0.10741 0.00000 0.39148 0.00111 0.39259 H 15 0.11497 0.00000 0.38397 0.00106 0.38503 H 16 0.11331 0.00000 0.38586 0.00084 0.38669 H 17 0.11600 0.00000 0.38360 0.00041 0.38400 H 18 0.11205 0.00000 0.38741 0.00054 0.38795 H 19 0.11192 0.00000 0.38750 0.00058 0.38808 ======================================================================= * Total * -0.50000 5.99812 18.95686 0.04502 25.00000 Natural Population -------------------------------------------------------- Core 5.99812 ( 99.9687% of 6) Valence 18.95686 ( 99.7730% of 19) Natural Minimal Basis 24.95498 ( 99.8199% of 25) Natural Rydberg Basis 0.04502 ( 0.1801% of 25) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.55)2p( 1.78) C 2 [core]2S( 0.52)2p( 1.70) C 3 [core]2S( 0.52)2p( 1.71) C 4 [core]2S( 0.53)2p( 2.00)3p( 0.01) C 5 [core]2S( 0.52)2p( 1.71) C 6 [core]2S( 0.55)2p( 1.78) H 7 1S( 0.38) H 8 1S( 0.39) H 9 1S( 0.39) H 10 1S( 0.41) H 11 1S( 0.39) H 12 1S( 0.39) H 13 1S( 0.41) H 14 1S( 0.39) H 15 1S( 0.38) H 16 1S( 0.39) H 17 1S( 0.38) H 18 1S( 0.39) H 19 1S( 0.39) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 24.82564 0.17436 6 18 0 1 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99812 ( 99.969% of 6) Valence Lewis 18.82752 ( 99.092% of 19) ================== ============================ Total Lewis 24.82564 ( 99.303% of 25) ----------------------------------------------------- Valence non-Lewis 0.14121 ( 0.565% of 25) Rydberg non-Lewis 0.03315 ( 0.133% of 25) ================== ============================ Total non-Lewis 0.17436 ( 0.697% of 25) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99552) BD ( 1) C 1 - C 2 ( 49.79%) 0.7056* C 1 s( 28.48%)p 2.51( 71.48%)d 0.00( 0.04%) 0.0003 0.5336 -0.0102 0.0019 -0.7561 -0.0011 0.3736 0.0126 -0.0576 0.0005 -0.0131 0.0022 -0.0010 0.0105 -0.0096 ( 50.21%) 0.7086* C 2 s( 27.16%)p 2.68( 72.80%)d 0.00( 0.04%) 0.0001 0.5209 -0.0142 0.0008 0.7603 0.0127 -0.3827 0.0077 0.0568 0.0016 -0.0143 0.0017 -0.0012 0.0099 -0.0093 2. (0.99518) BD ( 1) C 1 - H 17 ( 61.60%) 0.7849* C 1 s( 24.05%)p 3.16( 75.89%)d 0.00( 0.06%) 0.0000 0.4904 0.0008 -0.0006 0.6335 0.0033 0.5936 -0.0120 0.0715 -0.0000 0.0220 0.0025 0.0025 0.0017 -0.0118 ( 38.40%) 0.6196* H 17 s(100.00%) 1.0000 0.0003 3. (0.99557) BD ( 1) C 1 - H 18 ( 61.33%) 0.7832* C 1 s( 23.74%)p 3.21( 76.20%)d 0.00( 0.06%) 0.0000 0.4872 0.0039 -0.0005 0.0327 0.0147 -0.5213 -0.0008 0.6992 -0.0030 -0.0010 0.0017 -0.0210 -0.0082 0.0116 ( 38.67%) 0.6218* H 18 s(100.00%) 1.0000 0.0013 4. (0.99559) BD ( 1) C 1 - H 19 ( 61.33%) 0.7831* C 1 s( 23.73%)p 3.21( 76.21%)d 0.00( 0.06%) 0.0000 0.4871 0.0039 -0.0005 0.1577 0.0139 -0.4851 -0.0011 -0.7083 0.0055 -0.0044 -0.0068 0.0199 -0.0063 0.0121 ( 38.67%) 0.6218* H 19 s(100.00%) 1.0000 0.0015 5. (0.99275) BD ( 1) C 2 - C 3 ( 49.70%) 0.7050* C 2 s( 27.22%)p 2.67( 72.74%)d 0.00( 0.04%) 0.0002 0.5216 -0.0083 0.0011 -0.6357 -0.0038 -0.5639 -0.0017 -0.0724 -0.0008 0.0176 0.0025 0.0019 0.0022 -0.0096 ( 50.30%) 0.7092* C 3 s( 27.64%)p 2.62( 72.33%)d 0.00( 0.04%) 0.0002 0.5256 -0.0092 0.0012 0.6319 0.0009 0.5642 0.0006 0.0753 0.0026 0.0170 0.0024 0.0012 0.0021 -0.0090 6. (0.99074) BD ( 1) C 2 - H 15 ( 61.72%) 0.7856* C 2 s( 22.91%)p 3.36( 77.02%)d 0.00( 0.07%) -0.0001 0.4786 0.0094 -0.0008 -0.1302 0.0041 0.4977 0.0060 0.7109 -0.0122 -0.0040 -0.0057 0.0207 -0.0070 0.0125 ( 38.28%) 0.6187* H 15 s(100.00%) 1.0000 0.0031 7. (0.99067) BD ( 1) C 2 - H 16 ( 61.50%) 0.7842* C 2 s( 22.74%)p 3.39( 77.19%)d 0.00( 0.07%) -0.0001 0.4768 0.0096 -0.0008 -0.0049 0.0033 0.5354 0.0055 -0.6964 0.0137 -0.0004 0.0005 -0.0219 -0.0085 0.0117 ( 38.50%) 0.6205* H 16 s(100.00%) 1.0000 0.0028 8. (0.99349) BD ( 1) C 3 - C 4 ( 51.07%) 0.7147* C 3 s( 27.87%)p 2.59( 72.09%)d 0.00( 0.04%) 0.0002 0.5276 -0.0171 0.0005 -0.7597 -0.0086 0.3702 0.0017 -0.0814 -0.0015 -0.0134 0.0036 -0.0015 0.0110 -0.0087 ( 48.93%) 0.6995* C 4 s( 34.30%)p 1.91( 65.67%)d 0.00( 0.03%) 0.0001 0.5856 -0.0052 0.0015 0.7255 0.0152 -0.3561 -0.0007 0.0573 -0.0012 -0.0141 0.0018 0.0030 0.0089 -0.0052 9. (0.99364) BD ( 1) C 3 - H 13 ( 60.08%) 0.7751* C 3 s( 21.86%)p 3.57( 78.06%)d 0.00( 0.08%) 0.0001 -0.4674 -0.0117 0.0008 -0.1512 0.0053 0.5100 0.0057 0.7053 -0.0106 0.0056 0.0077 -0.0224 0.0078 -0.0113 ( 39.92%) 0.6318* H 13 s(100.00%) -1.0000 -0.0007 10. (0.99099) BD ( 1) C 3 - H 14 ( 61.25%) 0.7826* C 3 s( 22.70%)p 3.40( 77.23%)d 0.00( 0.07%) 0.0001 -0.4763 -0.0101 0.0007 0.0039 -0.0022 0.5323 0.0032 -0.6992 0.0114 -0.0005 -0.0003 0.0227 0.0085 -0.0105 ( 38.75%) 0.6225* H 14 s(100.00%) -1.0000 -0.0024 11. (0.99386) BD ( 1) C 4 - C 5 ( 49.09%) 0.7006* C 4 s( 34.29%)p 1.92( 65.67%)d 0.00( 0.03%) 0.0001 0.5856 -0.0053 0.0015 -0.6858 -0.0161 -0.4178 -0.0005 0.1077 0.0003 0.0154 -0.0031 0.0018 0.0059 -0.0047 ( 50.91%) 0.7135* C 5 s( 27.76%)p 2.60( 72.20%)d 0.00( 0.04%) 0.0002 0.5267 -0.0143 0.0004 0.7163 0.0089 0.4368 0.0033 -0.1341 -0.0021 0.0149 -0.0053 -0.0029 0.0082 -0.0084 12. (0.99234) BD ( 1) C 4 - H 12 ( 60.99%) 0.7810* C 4 s( 29.32%)p 2.41( 70.63%)d 0.00( 0.05%) -0.0003 0.5413 0.0149 -0.0020 -0.0468 -0.0008 0.7266 0.0086 -0.4196 0.0016 -0.0020 0.0013 -0.0156 -0.0169 0.0016 ( 39.01%) 0.6246* H 12 s(100.00%) 1.0000 0.0068 13. (0.99554) BD ( 1) C 5 - C 6 ( 50.39%) 0.7099* C 5 s( 27.31%)p 2.66( 72.66%)d 0.00( 0.04%) 0.0001 0.5224 -0.0123 0.0005 -0.6750 -0.0110 0.5095 -0.0054 0.1056 0.0042 -0.0166 -0.0033 0.0018 0.0047 -0.0089 ( 49.61%) 0.7043* C 6 s( 28.27%)p 2.54( 71.69%)d 0.00( 0.04%) 0.0003 0.5316 -0.0102 0.0020 0.6771 0.0000 -0.4978 -0.0115 -0.1026 -0.0005 -0.0161 -0.0037 0.0024 0.0053 -0.0093 14. (0.99373) BD ( 1) C 5 - H 10 ( 60.14%) 0.7755* C 5 s( 22.07%)p 3.53( 77.85%)d 0.00( 0.08%) 0.0001 -0.4697 -0.0120 0.0005 0.1476 -0.0021 0.5342 0.0035 0.6864 -0.0128 -0.0056 -0.0073 -0.0228 0.0088 -0.0099 ( 39.86%) 0.6313* H 10 s(100.00%) -1.0000 -0.0002 15. (0.99108) BD ( 1) C 5 - H 11 ( 61.28%) 0.7828* C 5 s( 22.91%)p 3.36( 77.02%)d 0.00( 0.07%) 0.0001 -0.4786 -0.0104 0.0003 -0.0935 0.0073 0.5128 0.0023 -0.7059 0.0121 0.0034 -0.0034 0.0222 0.0077 -0.0113 ( 38.72%) 0.6222* H 11 s(100.00%) -1.0000 -0.0020 16. (0.99540) BD ( 1) C 6 - H 7 ( 61.54%) 0.7845* C 6 s( 24.06%)p 3.15( 75.87%)d 0.00( 0.06%) -0.0000 -0.4905 -0.0010 0.0006 0.7194 0.0021 0.4783 -0.0124 -0.1106 -0.0006 -0.0201 0.0042 0.0031 -0.0086 0.0116 ( 38.46%) 0.6201* H 7 s(100.00%) -1.0000 -0.0004 17. (0.99560) BD ( 1) C 6 - H 8 ( 61.55%) 0.7845* C 6 s( 23.91%)p 3.18( 76.03%)d 0.00( 0.06%) 0.0000 0.4890 0.0036 -0.0006 0.0994 -0.0133 0.5130 0.0032 0.6979 -0.0024 0.0031 0.0039 0.0205 -0.0076 0.0115 ( 38.45%) 0.6201* H 8 s(100.00%) 1.0000 0.0016 18. (0.99547) BD ( 1) C 6 - H 9 ( 61.37%) 0.7834* C 6 s( 23.75%)p 3.21( 76.18%)d 0.00( 0.06%) 0.0000 0.4874 0.0038 -0.0006 -0.1139 -0.0131 0.5092 0.0034 -0.6995 0.0066 -0.0031 0.0047 -0.0206 -0.0072 0.0117 ( 38.63%) 0.6215* H 9 s(100.00%) 1.0000 0.0013 19. (0.99973) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 0.0002 0.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 20. (0.99968) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0003 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 21. (0.99965) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 -0.0003 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 22. (0.99966) 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 23. (0.99966) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0001 -0.0000 -0.0002 -0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 24. (0.99974) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 25. (0.94037) LP ( 1) C 4 s( 2.13%)p45.87( 97.87%)d 0.00( 0.00%) 0.0000 0.1451 0.0170 0.0005 0.0141 -0.0006 0.4116 -0.0181 0.8983 -0.0408 0.0001 -0.0000 0.0018 0.0001 0.0008 26. (0.00102) RY*( 1) C 1 s( 1.76%)p48.47( 85.23%)d 7.40( 13.01%) 0.0000 -0.0085 0.1321 0.0084 0.0114 0.5815 0.0171 0.7120 0.0015 0.0823 -0.2448 -0.0355 -0.0165 -0.2518 0.0726 27. (0.00066) RY*( 2) C 1 s( 0.00%)p 1.00( 76.66%)d 0.30( 23.34%) 0.0000 -0.0000 0.0006 0.0006 -0.0016 -0.0810 -0.0007 -0.0297 0.0172 0.8711 -0.0157 -0.3396 0.3383 0.0435 -0.0389 28. (0.00014) RY*( 3) C 1 s( 9.71%)p 9.20( 89.33%)d 0.10( 0.95%) -0.0000 -0.0106 0.3046 -0.0653 -0.0186 0.7207 0.0093 -0.6080 -0.0016 0.0617 0.0655 0.0453 0.0022 0.0556 0.0097 29. (0.00006) RY*( 4) C 1 s( 79.32%)p 0.11( 8.54%)d 0.15( 12.14%) 30. (0.00000) RY*( 5) C 1 s( 97.90%)p 0.02( 2.10%)d 0.00( 0.00%) 31. (0.00000) RY*( 6) C 1 s( 6.03%)p 1.33( 7.99%)d14.26( 85.98%) 32. (0.00000) RY*( 7) C 1 s( 0.49%)p27.00( 13.23%)d99.99( 86.28%) 33. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 10.06%)d 8.94( 89.94%) 34. (0.00001) RY*( 9) C 1 s( 4.78%)p 1.35( 6.44%)d18.55( 88.77%) 35. (0.00000) RY*(10) C 1 s( 0.02%)p40.93( 0.64%)d99.99( 99.34%) 36. (0.00131) RY*( 1) C 2 s( 0.27%)p99.99( 86.34%)d49.12( 13.38%) -0.0000 -0.0003 0.0515 0.0085 0.0025 0.2483 -0.0006 -0.0824 -0.0274 -0.8912 -0.0170 -0.0570 0.3581 -0.0402 0.0211 37. (0.00118) RY*( 2) C 2 s( 4.43%)p19.68( 87.28%)d 1.87( 8.28%) -0.0000 -0.0020 0.2080 0.0327 -0.0021 0.7503 -0.0080 -0.4930 0.0061 0.2583 0.0497 -0.0208 -0.0561 -0.2700 0.0622 38. (0.00049) RY*( 3) C 2 s( 5.54%)p13.26( 73.41%)d 3.80( 21.05%) -0.0000 0.0101 0.2326 0.0342 0.0080 -0.5668 -0.0102 -0.6386 -0.0001 -0.0706 -0.3095 -0.0534 -0.0289 -0.3151 0.1084 39. (0.00014) RY*( 4) C 2 s( 66.67%)p 0.31( 20.71%)d 0.19( 12.62%) -0.0000 -0.0020 0.8164 0.0093 0.0051 -0.0208 -0.0237 0.4497 0.0045 -0.0621 0.0451 -0.1519 -0.2065 -0.2228 0.0939 40. (0.00012) RY*( 5) C 2 s( 1.26%)p 0.38( 0.48%)d77.98( 98.26%) -0.0000 -0.0003 0.1122 0.0007 0.0014 -0.0063 -0.0034 0.0679 0.0010 -0.0129 -0.0263 0.9621 0.0992 -0.1266 0.1742 41. (0.00004) RY*( 6) C 2 s( 0.27%)p39.53( 10.87%)d99.99( 88.86%) 42. (0.00005) RY*( 7) C 2 s( 27.06%)p 0.23( 6.12%)d 2.47( 66.82%) 43. (0.00001) RY*( 8) C 2 s( 2.87%)p 4.58( 13.16%)d29.24( 83.97%) 44. (0.00000) RY*( 9) C 2 s( 90.68%)p 0.02( 1.82%)d 0.08( 7.50%) 45. (0.00000) RY*(10) C 2 s( 0.91%)p 0.06( 0.05%)d99.99( 99.04%) 46. (0.00178) RY*( 1) C 3 s( 0.00%)p 1.00( 88.38%)d 0.13( 11.62%) 0.0000 0.0040 0.0027 0.0033 0.0021 0.5781 0.0004 0.3114 -0.0247 -0.6723 -0.0271 0.1259 -0.3140 -0.0265 0.0163 47. (0.00111) RY*( 2) C 3 s( 9.56%)p 7.98( 76.27%)d 1.48( 14.17%) -0.0000 -0.0004 0.3063 0.0417 -0.0003 -0.5533 0.0101 0.6488 0.0004 -0.1887 -0.0166 -0.1362 0.0112 -0.3441 0.0658 48. (0.00097) RY*( 3) C 3 s( 3.44%)p18.21( 62.61%)d 9.87( 33.95%) -0.0000 0.0046 0.1852 0.0078 -0.0038 0.5541 0.0084 0.3569 0.0180 0.4373 -0.3245 -0.2603 0.3758 -0.1582 0.0139 49. (0.00039) RY*( 4) C 3 s( 2.06%)p13.78( 28.37%)d33.80( 69.57%) -0.0000 -0.0010 0.1381 -0.0387 0.0014 -0.0333 0.0103 -0.3772 0.0027 -0.3744 -0.1797 -0.8028 0.0567 -0.0289 -0.1222 50. (0.00014) RY*( 5) C 3 s( 75.88%)p 0.17( 12.94%)d 0.15( 11.17%) -0.0000 0.0025 0.8710 -0.0145 -0.0108 0.0972 0.0236 -0.3447 -0.0039 0.0216 0.0729 0.2663 -0.0842 -0.1364 0.0992 51. (0.00005) RY*( 6) C 3 s( 17.50%)p 0.41( 7.17%)d 4.30( 75.33%) 52. (0.00002) RY*( 7) C 3 s( 0.74%)p13.14( 9.70%)d99.99( 89.56%) 53. (0.00000) RY*( 8) C 3 s( 0.59%)p21.60( 12.68%)d99.99( 86.73%) 54. (0.00000) RY*( 9) C 3 s( 89.66%)p 0.02( 2.06%)d 0.09( 8.27%) 55. (0.00000) RY*(10) C 3 s( 0.51%)p 0.20( 0.10%)d99.99( 99.39%) 56. (0.00300) RY*( 1) C 4 s( 3.30%)p28.37( 93.61%)d 0.94( 3.09%) -0.0000 -0.0046 0.1815 0.0056 -0.0018 0.0004 -0.0168 -0.3857 -0.0433 -0.8861 0.0021 -0.0073 0.1612 -0.0630 -0.0289 57. (0.00134) RY*( 2) C 4 s( 10.25%)p 7.46( 76.42%)d 1.30( 13.33%) -0.0000 0.0013 0.3196 0.0173 -0.0023 0.1615 -0.0099 -0.7662 0.0009 0.3886 -0.0089 0.0226 -0.1651 -0.3139 0.0831 58. (0.00096) RY*( 3) C 4 s( 0.00%)p 1.00( 92.94%)d 0.08( 7.06%) 0.0000 0.0005 -0.0006 0.0011 -0.0155 0.9499 0.0000 0.1510 0.0009 -0.0645 0.2635 -0.0206 0.0088 0.0241 -0.0083 59. (0.00015) RY*( 4) C 4 s( 5.43%)p 0.19( 1.03%)d17.23( 93.54%) -0.0000 -0.0010 0.2316 0.0256 0.0033 -0.0616 -0.0037 0.0793 -0.0004 0.0140 0.2456 0.9313 0.0532 0.0479 -0.0523 60. (0.00014) RY*( 5) C 4 s( 80.29%)p 0.13( 10.31%)d 0.12( 9.40%) -0.0000 -0.0036 0.8897 0.1067 0.0009 -0.0410 -0.0149 0.3146 -0.0013 0.0473 -0.0527 -0.2484 0.0632 0.1480 0.0601 61. (0.00003) RY*( 6) C 4 s( 0.18%)p37.54( 6.73%)d99.99( 93.09%) 62. (0.00004) RY*( 7) C 4 s( 14.59%)p 0.95( 13.87%)d 4.90( 71.54%) 63. (0.00001) RY*( 8) C 4 s( 2.03%)p 1.56( 3.17%)d46.66( 94.80%) 64. (0.00000) RY*( 9) C 4 s( 83.44%)p 0.02( 1.65%)d 0.18( 14.91%) 65. (0.00000) RY*(10) C 4 s( 0.45%)p 0.94( 0.42%)d99.99( 99.13%) 66. (0.00163) RY*( 1) C 5 s( 0.40%)p99.99( 87.22%)d31.03( 12.39%) 0.0000 0.0002 0.0617 0.0136 -0.0020 -0.5734 0.0028 0.3837 -0.0258 -0.6289 -0.0109 -0.0849 -0.3243 -0.0927 0.0525 67. (0.00099) RY*( 2) C 5 s( 7.38%)p 6.82( 50.36%)d 5.72( 42.26%) -0.0000 0.0014 0.2701 0.0303 0.0029 -0.2231 0.0147 0.5588 0.0196 0.3755 0.2483 0.3092 0.3861 -0.3409 -0.0034 68. (0.00053) RY*( 3) C 5 s( 0.04%)p99.99( 84.44%)d99.99( 15.52%) 0.0000 0.0042 0.0092 0.0174 -0.0104 0.7387 0.0049 0.3949 -0.0033 -0.3777 -0.1759 0.2269 -0.0800 -0.2566 0.0232 69. (0.00038) RY*( 4) C 5 s( 2.17%)p14.14( 30.68%)d30.95( 67.15%) 0.0000 -0.0011 0.1423 -0.0381 -0.0011 -0.0871 0.0073 -0.4198 0.0010 -0.3505 0.2377 0.7421 0.1066 0.0617 -0.2217 70. (0.00012) RY*( 5) C 5 s( 53.01%)p 0.24( 12.66%)d 0.65( 34.32%) -0.0000 0.0004 0.7273 -0.0346 0.0108 -0.0076 0.0264 -0.3537 -0.0066 0.0245 -0.2923 -0.1232 -0.1161 -0.4322 0.2059 71. (0.00003) RY*( 6) C 5 s( 5.62%)p 1.91( 10.72%)d14.88( 83.66%) 72. (0.00003) RY*( 7) C 5 s( 44.39%)p 0.16( 7.02%)d 1.09( 48.59%) 73. (0.00000) RY*( 8) C 5 s( 4.58%)p 3.01( 13.81%)d17.80( 81.60%) 74. (0.00000) RY*( 9) C 5 s( 80.87%)p 0.04( 3.21%)d 0.20( 15.91%) 75. (0.00000) RY*(10) C 5 s( 1.46%)p 0.11( 0.16%)d67.21( 98.38%) 76. (0.00112) RY*( 1) C 6 s( 1.75%)p49.94( 87.52%)d 6.12( 10.73%) 0.0000 -0.0075 0.1316 0.0121 -0.0124 -0.6907 -0.0141 -0.6242 0.0016 0.0898 -0.1219 0.0585 0.0429 -0.2883 0.0637 77. (0.00060) RY*( 2) C 6 s( 0.06%)p99.99( 76.98%)d99.99( 22.97%) 0.0000 0.0001 0.0236 0.0039 -0.0028 -0.1193 0.0001 0.0274 -0.0165 -0.8686 0.0467 -0.2830 0.3744 -0.0376 0.0762 78. (0.00014) RY*( 3) C 6 s( 20.39%)p 3.78( 77.01%)d 0.13( 2.60%) -0.0000 -0.0092 0.4503 -0.0329 0.0163 -0.5418 -0.0135 0.6893 0.0022 0.0314 -0.0384 0.0448 -0.1429 0.0311 0.0329 79. (0.00007) RY*( 4) C 6 s( 67.41%)p 0.35( 23.29%)d 0.14( 9.30%) 80. (0.00004) RY*( 5) C 6 s( 5.82%)p 1.75( 10.20%)d14.43( 83.98%) 81. (0.00000) RY*( 6) C 6 s( 2.62%)p 2.67( 6.99%)d34.47( 90.39%) 82. (0.00000) RY*( 7) C 6 s( 0.08%)p69.71( 5.66%)d99.99( 94.26%) 83. (0.00000) RY*( 8) C 6 s( 96.99%)p 0.02( 2.00%)d 0.01( 1.01%) 84. (0.00000) RY*( 9) C 6 s( 4.88%)p 1.89( 9.24%)d17.60( 85.88%) 85. (0.00000) RY*(10) C 6 s( 0.01%)p 1.00( 1.33%)d74.11( 98.66%) 86. (0.00046) RY*( 1) H 7 s(100.00%) -0.0004 1.0000 87. (0.00081) RY*( 1) H 8 s(100.00%) -0.0016 1.0000 88. (0.00056) RY*( 1) H 9 s(100.00%) -0.0013 1.0000 89. (0.00201) RY*( 1) H 10 s(100.00%) -0.0002 1.0000 90. (0.00110) RY*( 1) H 11 s(100.00%) -0.0020 1.0000 91. (0.00061) RY*( 1) H 12 s(100.00%) -0.0068 1.0000 92. (0.00197) RY*( 1) H 13 s(100.00%) -0.0007 1.0000 93. (0.00111) RY*( 1) H 14 s(100.00%) -0.0024 1.0000 94. (0.00107) RY*( 1) H 15 s(100.00%) -0.0031 1.0000 95. (0.00084) RY*( 1) H 16 s(100.00%) -0.0028 1.0000 96. (0.00041) RY*( 1) H 17 s(100.00%) -0.0003 1.0000 97. (0.00054) RY*( 1) H 18 s(100.00%) -0.0013 1.0000 98. (0.00058) RY*( 1) H 19 s(100.00%) -0.0015 1.0000 99. (0.00354) BD*( 1) C 1 - C 2 ( 50.21%) 0.7086* C 1 s( 28.48%)p 2.51( 71.48%)d 0.00( 0.04%) 0.0003 0.5336 -0.0102 0.0019 -0.7561 -0.0011 0.3736 0.0126 -0.0576 0.0005 -0.0131 0.0022 -0.0010 0.0105 -0.0096 ( 49.79%) -0.7056* C 2 s( 27.16%)p 2.68( 72.80%)d 0.00( 0.04%) 0.0001 0.5209 -0.0142 0.0008 0.7603 0.0127 -0.3827 0.0077 0.0568 0.0016 -0.0143 0.0017 -0.0012 0.0099 -0.0093 100. (0.00243) BD*( 1) C 1 - H 17 ( 38.40%) 0.6196* C 1 s( 24.05%)p 3.16( 75.89%)d 0.00( 0.06%) -0.0000 -0.4904 -0.0008 0.0006 -0.6335 -0.0033 -0.5936 0.0120 -0.0715 0.0000 -0.0220 -0.0025 -0.0025 -0.0017 0.0118 ( 61.60%) -0.7849* H 17 s(100.00%) -1.0000 -0.0003 101. (0.00402) BD*( 1) C 1 - H 18 ( 38.67%) 0.6218* C 1 s( 23.74%)p 3.21( 76.20%)d 0.00( 0.06%) -0.0000 -0.4872 -0.0039 0.0005 -0.0327 -0.0147 0.5213 0.0008 -0.6992 0.0030 0.0010 -0.0017 0.0210 0.0082 -0.0116 ( 61.33%) -0.7832* H 18 s(100.00%) -1.0000 -0.0013 102. (0.00410) BD*( 1) C 1 - H 19 ( 38.67%) 0.6218* C 1 s( 23.73%)p 3.21( 76.21%)d 0.00( 0.06%) -0.0000 -0.4871 -0.0039 0.0005 -0.1577 -0.0139 0.4851 0.0011 0.7083 -0.0055 0.0044 0.0068 -0.0199 0.0063 -0.0121 ( 61.33%) -0.7831* H 19 s(100.00%) -1.0000 -0.0015 103. (0.00864) BD*( 1) C 2 - C 3 ( 50.30%) 0.7092* C 2 s( 27.22%)p 2.67( 72.74%)d 0.00( 0.04%) 0.0002 0.5216 -0.0083 0.0011 -0.6357 -0.0038 -0.5639 -0.0017 -0.0724 -0.0008 0.0176 0.0025 0.0019 0.0022 -0.0096 ( 49.70%) -0.7050* C 3 s( 27.64%)p 2.62( 72.33%)d 0.00( 0.04%) 0.0002 0.5256 -0.0092 0.0012 0.6319 0.0009 0.5642 0.0006 0.0753 0.0026 0.0170 0.0024 0.0012 0.0021 -0.0090 104. (0.00765) BD*( 1) C 2 - H 15 ( 38.28%) 0.6187* C 2 s( 22.91%)p 3.36( 77.02%)d 0.00( 0.07%) 0.0001 -0.4786 -0.0094 0.0008 0.1302 -0.0041 -0.4977 -0.0060 -0.7109 0.0122 0.0040 0.0057 -0.0207 0.0070 -0.0125 ( 61.72%) -0.7856* H 15 s(100.00%) -1.0000 -0.0031 105. (0.00729) BD*( 1) C 2 - H 16 ( 38.50%) 0.6205* C 2 s( 22.74%)p 3.39( 77.19%)d 0.00( 0.07%) 0.0001 -0.4768 -0.0096 0.0008 0.0049 -0.0033 -0.5354 -0.0055 0.6964 -0.0137 0.0004 -0.0005 0.0219 0.0085 -0.0117 ( 61.50%) -0.7842* H 16 s(100.00%) -1.0000 -0.0028 106. (0.00519) BD*( 1) C 3 - C 4 ( 48.93%) 0.6995* C 3 s( 27.87%)p 2.59( 72.09%)d 0.00( 0.04%) -0.0002 -0.5276 0.0171 -0.0005 0.7597 0.0086 -0.3702 -0.0017 0.0814 0.0015 0.0134 -0.0036 0.0015 -0.0110 0.0087 ( 51.07%) -0.7147* C 4 s( 34.30%)p 1.91( 65.67%)d 0.00( 0.03%) -0.0001 -0.5856 0.0052 -0.0015 -0.7255 -0.0152 0.3561 0.0007 -0.0573 0.0012 0.0141 -0.0018 -0.0030 -0.0089 0.0052 107. (0.02287) BD*( 1) C 3 - H 13 ( 39.92%) 0.6318* C 3 s( 21.86%)p 3.57( 78.06%)d 0.00( 0.08%) -0.0001 0.4674 0.0117 -0.0008 0.1512 -0.0053 -0.5100 -0.0057 -0.7053 0.0106 -0.0056 -0.0077 0.0224 -0.0078 0.0113 ( 60.08%) -0.7751* H 13 s(100.00%) 1.0000 0.0007 108. (0.01213) BD*( 1) C 3 - H 14 ( 38.75%) 0.6225* C 3 s( 22.70%)p 3.40( 77.23%)d 0.00( 0.07%) -0.0001 0.4763 0.0101 -0.0007 -0.0039 0.0022 -0.5323 -0.0032 0.6992 -0.0114 0.0005 0.0003 -0.0227 -0.0085 0.0105 ( 61.25%) -0.7826* H 14 s(100.00%) 1.0000 0.0024 109. (0.00600) BD*( 1) C 4 - C 5 ( 50.91%) 0.7135* C 4 s( 34.29%)p 1.92( 65.67%)d 0.00( 0.03%) 0.0001 0.5856 -0.0053 0.0015 -0.6858 -0.0161 -0.4178 -0.0005 0.1077 0.0003 0.0154 -0.0031 0.0018 0.0059 -0.0047 ( 49.09%) -0.7006* C 5 s( 27.76%)p 2.60( 72.20%)d 0.00( 0.04%) 0.0002 0.5267 -0.0143 0.0004 0.7163 0.0089 0.4368 0.0033 -0.1341 -0.0021 0.0149 -0.0053 -0.0029 0.0082 -0.0084 110. (0.00682) BD*( 1) C 4 - H 12 ( 39.01%) 0.6246* C 4 s( 29.32%)p 2.41( 70.63%)d 0.00( 0.05%) 0.0003 -0.5413 -0.0149 0.0020 0.0468 0.0008 -0.7266 -0.0086 0.4196 -0.0016 0.0020 -0.0013 0.0156 0.0169 -0.0016 ( 60.99%) -0.7810* H 12 s(100.00%) -1.0000 -0.0068 111. (0.00498) BD*( 1) C 5 - C 6 ( 49.61%) 0.7043* C 5 s( 27.31%)p 2.66( 72.66%)d 0.00( 0.04%) -0.0001 -0.5224 0.0123 -0.0005 0.6750 0.0110 -0.5095 0.0054 -0.1056 -0.0042 0.0166 0.0033 -0.0018 -0.0047 0.0089 ( 50.39%) -0.7099* C 6 s( 28.27%)p 2.54( 71.69%)d 0.00( 0.04%) -0.0003 -0.5316 0.0102 -0.0020 -0.6771 -0.0000 0.4978 0.0115 0.1026 0.0005 0.0161 0.0037 -0.0024 -0.0053 0.0093 112. (0.02238) BD*( 1) C 5 - H 10 ( 39.86%) 0.6313* C 5 s( 22.07%)p 3.53( 77.85%)d 0.00( 0.08%) -0.0001 0.4697 0.0120 -0.0005 -0.1476 0.0021 -0.5342 -0.0035 -0.6864 0.0128 0.0056 0.0073 0.0228 -0.0088 0.0099 ( 60.14%) -0.7755* H 10 s(100.00%) 1.0000 0.0002 113. (0.01192) BD*( 1) C 5 - H 11 ( 38.72%) 0.6222* C 5 s( 22.91%)p 3.36( 77.02%)d 0.00( 0.07%) -0.0001 0.4786 0.0104 -0.0003 0.0935 -0.0073 -0.5128 -0.0023 0.7059 -0.0121 -0.0034 0.0034 -0.0222 -0.0077 0.0113 ( 61.28%) -0.7828* H 11 s(100.00%) 1.0000 0.0020 114. (0.00271) BD*( 1) C 6 - H 7 ( 38.46%) 0.6201* C 6 s( 24.06%)p 3.15( 75.87%)d 0.00( 0.06%) 0.0000 0.4905 0.0010 -0.0006 -0.7194 -0.0021 -0.4783 0.0124 0.1106 0.0006 0.0201 -0.0042 -0.0031 0.0086 -0.0116 ( 61.54%) -0.7845* H 7 s(100.00%) 1.0000 0.0004 115. (0.00451) BD*( 1) C 6 - H 8 ( 38.45%) 0.6201* C 6 s( 23.91%)p 3.18( 76.03%)d 0.00( 0.06%) -0.0000 -0.4890 -0.0036 0.0006 -0.0994 0.0133 -0.5130 -0.0032 -0.6979 0.0024 -0.0031 -0.0039 -0.0205 0.0076 -0.0115 ( 61.55%) -0.7845* H 8 s(100.00%) -1.0000 -0.0016 116. (0.00403) BD*( 1) C 6 - H 9 ( 38.63%) 0.6215* C 6 s( 23.75%)p 3.21( 76.18%)d 0.00( 0.06%) -0.0000 -0.4874 -0.0038 0.0006 0.1139 0.0131 -0.5092 -0.0034 0.6995 -0.0066 0.0031 -0.0047 0.0206 0.0072 -0.0117 ( 61.37%) -0.7834* H 9 s(100.00%) -1.0000 -0.0013 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 ======================================================================================== 5. BD ( 1) C 2 - C 3 94.9 220.8 -- -- -- 84.8 41.8 1.0 8. BD ( 1) C 3 - C 4 94.9 154.4 -- -- -- 86.1 334.3 1.0 12. BD ( 1) C 4 - H 12 118.1 93.6 119.6 93.7 1.5 -- -- -- 25. LP ( 1) C 4 -- -- 24.7 88.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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 / 47. RY*( 2) C 3 0.51 1.56 0.036 1. BD ( 1) C 1 - C 2 /100. BD*( 1) C 1 - H 17 0.26 1.04 0.021 1. BD ( 1) C 1 - C 2 /103. BD*( 1) C 2 - C 3 0.30 0.98 0.022 1. BD ( 1) C 1 - C 2 /104. BD*( 1) C 2 - H 15 0.26 1.04 0.021 1. BD ( 1) C 1 - C 2 /105. BD*( 1) C 2 - H 16 0.26 1.04 0.021 1. BD ( 1) C 1 - C 2 /106. BD*( 1) C 3 - C 4 1.03 1.03 0.041 2. BD ( 1) C 1 - H 17 / 38. RY*( 3) C 2 0.25 1.48 0.024 2. BD ( 1) C 1 - H 17 /103. BD*( 1) C 2 - C 3 1.54 0.88 0.047 3. BD ( 1) C 1 - H 18 / 36. RY*( 1) C 2 0.30 1.55 0.027 3. BD ( 1) C 1 - H 18 /105. BD*( 1) C 2 - H 16 1.31 0.94 0.044 4. BD ( 1) C 1 - H 19 /104. BD*( 1) C 2 - H 15 1.30 0.95 0.044 5. BD ( 1) C 2 - C 3 / 26. RY*( 1) C 1 0.49 1.51 0.034 5. BD ( 1) C 2 - C 3 / 57. RY*( 2) C 4 0.36 1.74 0.032 5. BD ( 1) C 2 - C 3 / 99. BD*( 1) C 1 - C 2 0.27 0.98 0.020 5. BD ( 1) C 2 - C 3 /100. BD*( 1) C 1 - H 17 0.74 1.04 0.035 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 3 - C 4 0.42 1.03 0.026 5. BD ( 1) C 2 - C 3 /108. BD*( 1) C 3 - H 14 0.26 1.02 0.021 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 4 - C 5 1.06 1.02 0.042 6. BD ( 1) C 2 - H 15 / 27. RY*( 2) C 1 0.26 1.49 0.025 6. BD ( 1) C 2 - H 15 / 46. RY*( 1) C 3 0.36 1.51 0.029 6. BD ( 1) C 2 - H 15 /102. BD*( 1) C 1 - H 19 1.40 0.93 0.046 6. BD ( 1) C 2 - H 15 /107. BD*( 1) C 3 - H 13 1.41 0.90 0.045 7. BD ( 1) C 2 - H 16 / 27. RY*( 2) C 1 0.27 1.49 0.026 7. BD ( 1) C 2 - H 16 /101. BD*( 1) C 1 - H 18 1.40 0.93 0.046 7. BD ( 1) C 2 - H 16 /108. BD*( 1) C 3 - H 14 1.43 0.92 0.046 8. BD ( 1) C 3 - C 4 / 37. RY*( 2) C 2 0.47 1.50 0.034 8. BD ( 1) C 3 - C 4 / 66. RY*( 1) C 5 0.30 1.62 0.028 8. BD ( 1) C 3 - C 4 / 99. BD*( 1) C 1 - C 2 0.92 1.02 0.039 8. BD ( 1) C 3 - C 4 /103. BD*( 1) C 2 - C 3 0.37 1.01 0.024 8. BD ( 1) C 3 - C 4 /107. BD*( 1) C 3 - H 13 0.28 1.04 0.022 8. BD ( 1) C 3 - C 4 /108. BD*( 1) C 3 - H 14 0.27 1.06 0.021 8. BD ( 1) C 3 - C 4 /111. BD*( 1) C 5 - C 6 0.82 1.01 0.036 9. BD ( 1) C 3 - H 13 / 36. RY*( 1) C 2 0.30 1.54 0.027 9. BD ( 1) C 3 - H 13 / 56. RY*( 1) C 4 0.50 1.14 0.030 9. BD ( 1) C 3 - H 13 /104. BD*( 1) C 2 - H 15 1.38 0.94 0.045 10. BD ( 1) C 3 - H 14 /105. BD*( 1) C 2 - H 16 1.30 0.94 0.044 10. BD ( 1) C 3 - H 14 /110. BD*( 1) C 4 - H 12 1.42 0.96 0.047 11. BD ( 1) C 4 - C 5 / 46. RY*( 1) C 3 0.26 1.65 0.026 11. BD ( 1) C 4 - C 5 / 76. RY*( 1) C 6 0.51 1.51 0.035 11. BD ( 1) C 4 - C 5 /103. BD*( 1) C 2 - C 3 0.81 1.01 0.036 11. BD ( 1) C 4 - C 5 /111. BD*( 1) C 5 - C 6 0.31 1.01 0.022 11. BD ( 1) C 4 - C 5 /112. BD*( 1) C 5 - H 10 0.26 1.05 0.021 11. BD ( 1) C 4 - C 5 /113. BD*( 1) C 5 - H 11 0.25 1.07 0.021 11. BD ( 1) C 4 - C 5 /114. BD*( 1) C 6 - H 7 0.69 1.08 0.035 12. BD ( 1) C 4 - H 12 / 46. RY*( 1) C 3 0.44 1.54 0.033 12. BD ( 1) C 4 - H 12 / 66. RY*( 1) C 5 0.40 1.51 0.031 12. BD ( 1) C 4 - H 12 /108. BD*( 1) C 3 - H 14 1.05 0.95 0.040 12. BD ( 1) C 4 - H 12 /113. BD*( 1) C 5 - H 11 1.01 0.96 0.039 13. BD ( 1) C 5 - C 6 / 57. RY*( 2) C 4 0.44 1.75 0.035 13. BD ( 1) C 5 - C 6 /106. BD*( 1) C 3 - C 4 1.13 1.03 0.043 13. BD ( 1) C 5 - C 6 /109. BD*( 1) C 4 - C 5 0.41 1.03 0.026 13. BD ( 1) C 5 - C 6 /114. BD*( 1) C 6 - H 7 0.26 1.04 0.021 14. BD ( 1) C 5 - H 10 / 56. RY*( 1) C 4 0.51 1.14 0.031 14. BD ( 1) C 5 - H 10 /115. BD*( 1) C 6 - H 8 1.43 0.94 0.046 15. BD ( 1) C 5 - H 11 / 77. RY*( 2) C 6 0.27 1.48 0.025 15. BD ( 1) C 5 - H 11 /110. BD*( 1) C 4 - H 12 1.43 0.96 0.047 15. BD ( 1) C 5 - H 11 /116. BD*( 1) C 6 - H 9 1.35 0.94 0.045 16. BD ( 1) C 6 - H 7 /109. BD*( 1) C 4 - C 5 1.55 0.93 0.048 17. BD ( 1) C 6 - H 8 / 66. RY*( 1) C 5 0.31 1.49 0.027 17. BD ( 1) C 6 - H 8 /112. BD*( 1) C 5 - H 10 1.31 0.92 0.044 18. BD ( 1) C 6 - H 9 / 68. RY*( 3) C 5 0.27 1.34 0.024 18. BD ( 1) C 6 - H 9 /113. BD*( 1) C 5 - H 11 1.34 0.94 0.045 19. CR ( 1) C 1 / 37. RY*( 2) C 2 0.42 10.93 0.086 20. CR ( 1) C 2 / 28. RY*( 3) C 1 0.61 10.69 0.102 21. CR ( 1) C 3 / 38. RY*( 3) C 2 0.31 11.03 0.074 21. CR ( 1) C 3 / 58. RY*( 3) C 4 0.36 10.98 0.079 22. CR ( 1) C 4 / 47. RY*( 2) C 3 0.29 11.03 0.071 22. CR ( 1) C 4 / 50. RY*( 5) C 3 0.29 11.37 0.072 22. CR ( 1) C 4 / 68. RY*( 3) C 5 0.54 10.91 0.097 23. CR ( 1) C 5 / 58. RY*( 3) C 4 0.46 10.99 0.090 23. CR ( 1) C 5 / 78. RY*( 3) C 6 0.58 10.79 0.100 25. LP ( 1) C 4 / 48. RY*( 3) C 3 0.49 1.47 0.035 25. LP ( 1) C 4 / 67. RY*( 2) C 5 0.48 1.58 0.036 25. LP ( 1) C 4 /103. BD*( 1) C 2 - C 3 0.69 0.58 0.026 25. LP ( 1) C 4 /107. BD*( 1) C 3 - H 13 5.60 0.61 0.075 25. LP ( 1) C 4 /108. BD*( 1) C 3 - H 14 1.42 0.63 0.039 25. LP ( 1) C 4 /111. BD*( 1) C 5 - C 6 0.61 0.58 0.024 25. LP ( 1) C 4 /112. BD*( 1) C 5 - H 10 5.52 0.62 0.075 25. LP ( 1) C 4 /113. BD*( 1) C 5 - H 11 1.51 0.64 0.040 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H13) 1. BD ( 1) C 1 - C 2 0.99552 -0.57969 106(v),47(v),103(g),100(g) 105(g),104(g) 2. BD ( 1) C 1 - H 17 0.99518 -0.48426 103(v),38(v) 3. BD ( 1) C 1 - H 18 0.99557 -0.48365 105(v),36(v) 4. BD ( 1) C 1 - H 19 0.99559 -0.48374 104(v) 5. BD ( 1) C 2 - C 3 0.99275 -0.57559 109(v),100(v),26(v),106(g) 57(v),99(g),108(g) 6. BD ( 1) C 2 - H 15 0.99074 -0.47468 107(v),102(v),46(v),27(v) 7. BD ( 1) C 2 - H 16 0.99067 -0.47560 108(v),101(v),27(v) 8. BD ( 1) C 3 - C 4 0.99349 -0.61470 99(v),111(v),37(v),103(g) 66(v),107(g),108(g) 9. BD ( 1) C 3 - H 13 0.99364 -0.47714 104(v),56(v),36(v) 10. BD ( 1) C 3 - H 14 0.99099 -0.47825 110(v),105(v) 11. BD ( 1) C 4 - C 5 0.99386 -0.61448 103(v),114(v),76(v),111(g) 112(g),46(v),113(g) 12. BD ( 1) C 4 - H 12 0.99234 -0.50603 108(v),113(v),46(v),66(v) 13. BD ( 1) C 5 - C 6 0.99554 -0.58002 106(v),57(v),109(g),114(g) 14. BD ( 1) C 5 - H 10 0.99373 -0.47827 115(v),56(v) 15. BD ( 1) C 5 - H 11 0.99108 -0.47932 110(v),116(v),77(v) 16. BD ( 1) C 6 - H 7 0.99540 -0.48479 109(v) 17. BD ( 1) C 6 - H 8 0.99560 -0.48313 112(v),66(v) 18. BD ( 1) C 6 - H 9 0.99547 -0.48406 113(v),68(v) 19. CR ( 1) C 1 0.99973 -10.04158 37(v) 20. CR ( 1) C 2 0.99968 -10.04363 28(v) 21. CR ( 1) C 3 0.99965 -10.04103 58(v),38(v) 22. CR ( 1) C 4 0.99966 -10.05305 68(v),47(v),50(v) 23. CR ( 1) C 5 0.99966 -10.04554 78(v),58(v) 24. CR ( 1) C 6 0.99974 -10.04312 25. LP ( 1) C 4 0.94037 -0.18485 107(v),112(v),113(v),108(v) 103(v),111(v),48(v),67(v) 26. RY*( 1) C 1 0.00102 0.93276 27. RY*( 2) C 1 0.00066 1.01571 28. RY*( 3) C 1 0.00014 0.64835 29. RY*( 4) C 1 0.00006 1.52315 30. RY*( 5) C 1 0.00000 3.96418 31. RY*( 6) C 1 0.00000 2.01275 32. RY*( 7) C 1 0.00000 1.72064 33. RY*( 8) C 1 0.00000 1.94186 34. RY*( 9) C 1 0.00001 1.89041 35. RY*( 10) C 1 0.00000 2.06319 36. RY*( 1) C 2 0.00131 1.06239 37. RY*( 2) C 2 0.00118 0.88803 38. RY*( 3) C 2 0.00049 0.99278 39. RY*( 4) C 2 0.00014 1.28826 40. RY*( 5) C 2 0.00012 1.86280 41. RY*( 6) C 2 0.00004 2.07951 42. RY*( 7) C 2 0.00005 2.19498 43. RY*( 8) C 2 0.00001 1.93353 44. RY*( 9) C 2 0.00000 3.95488 45. RY*( 10) C 2 0.00000 2.03764 46. RY*( 1) C 3 0.00178 1.03426 47. RY*( 2) C 3 0.00111 0.98096 48. RY*( 3) C 3 0.00097 1.28570 49. RY*( 4) C 3 0.00039 1.53388 50. RY*( 5) C 3 0.00014 1.31903 51. RY*( 6) C 3 0.00005 2.18782 52. RY*( 7) C 3 0.00002 2.07600 53. RY*( 8) C 3 0.00000 1.98252 54. RY*( 9) C 3 0.00000 4.01672 55. RY*( 10) C 3 0.00000 2.07427 56. RY*( 1) C 4 0.00300 0.66390 57. RY*( 2) C 4 0.00134 1.16524 58. RY*( 3) C 4 0.00096 0.94040 59. RY*( 4) C 4 0.00015 1.87181 60. RY*( 5) C 4 0.00014 1.11947 61. RY*( 6) C 4 0.00003 2.17394 62. RY*( 7) C 4 0.00004 2.26434 63. RY*( 8) C 4 0.00001 1.96914 64. RY*( 9) C 4 0.00000 3.82869 65. RY*( 10) C 4 0.00000 2.04352 66. RY*( 1) C 5 0.00163 1.00196 67. RY*( 2) C 5 0.00099 1.39934 68. RY*( 3) C 5 0.00053 0.85895 69. RY*( 4) C 5 0.00038 1.50323 70. RY*( 5) C 5 0.00012 1.51368 71. RY*( 6) C 5 0.00003 2.02711 72. RY*( 7) C 5 0.00003 2.19508 73. RY*( 8) C 5 0.00000 1.99567 74. RY*( 9) C 5 0.00000 3.70820 75. RY*( 10) C 5 0.00000 2.07512 76. RY*( 1) C 6 0.00112 0.89524 77. RY*( 2) C 6 0.00060 0.99803 78. RY*( 3) C 6 0.00014 0.74264 79. RY*( 4) C 6 0.00007 1.36399 80. RY*( 5) C 6 0.00004 1.95029 81. RY*( 6) C 6 0.00000 2.05017 82. RY*( 7) C 6 0.00000 1.82956 83. RY*( 8) C 6 0.00000 3.98410 84. RY*( 9) C 6 0.00000 1.82821 85. RY*( 10) C 6 0.00000 2.03177 86. RY*( 1) H 7 0.00046 0.64924 87. RY*( 1) H 8 0.00081 0.65604 88. RY*( 1) H 9 0.00056 0.66362 89. RY*( 1) H 10 0.00201 0.66652 90. RY*( 1) H 11 0.00110 0.67039 91. RY*( 1) H 12 0.00061 0.63826 92. RY*( 1) H 13 0.00197 0.67816 93. RY*( 1) H 14 0.00111 0.67975 94. RY*( 1) H 15 0.00107 0.66271 95. RY*( 1) H 16 0.00084 0.67185 96. RY*( 1) H 17 0.00041 0.65047 97. RY*( 1) H 18 0.00054 0.66275 98. RY*( 1) H 19 0.00058 0.66330 99. BD*( 1) C 1 - C 2 0.00354 0.40318 100. BD*( 1) C 1 - H 17 0.00243 0.46344 101. BD*( 1) C 1 - H 18 0.00402 0.45751 102. BD*( 1) C 1 - H 19 0.00410 0.45730 103. BD*( 1) C 2 - C 3 0.00864 0.39953 104. BD*( 1) C 2 - H 15 0.00765 0.46355 105. BD*( 1) C 2 - H 16 0.00729 0.45858 106. BD*( 1) C 3 - C 4 0.00519 0.45440 107. BD*( 1) C 3 - H 13 0.02287 0.42934 108. BD*( 1) C 3 - H 14 0.01213 0.44726 109. BD*( 1) C 4 - C 5 0.00600 0.44941 110. BD*( 1) C 4 - H 12 0.00682 0.47834 111. BD*( 1) C 5 - C 6 0.00498 0.39726 112. BD*( 1) C 5 - H 10 0.02238 0.43340 113. BD*( 1) C 5 - H 11 0.01192 0.45105 114. BD*( 1) C 6 - H 7 0.00271 0.46348 115. BD*( 1) C 6 - H 8 0.00451 0.46249 116. BD*( 1) C 6 - H 9 0.00403 0.45805 ------------------------------- Total Lewis 24.82564 ( 99.3026%) Valence non-Lewis 0.14121 ( 0.5648%) Rydberg non-Lewis 0.03315 ( 0.1326%) ------------------------------- Total unit 1 25.00000 (100.0000%) Charge unit 1 -0.50000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 0.99973 -10.04181 2 C 1 S Val( 2S) 0.55089 -0.24768 3 C 1 S Ryd( 3S) 0.00015 1.27222 4 C 1 S Ryd( 4S) 0.00001 4.24076 5 C 1 px Val( 2p) 0.55935 -0.06338 6 C 1 px Ryd( 3p) 0.00064 0.60915 7 C 1 py Val( 2p) 0.60476 -0.06973 8 C 1 py Ryd( 3p) 0.00072 0.65656 9 C 1 pz Val( 2p) 0.61837 -0.07187 10 C 1 pz Ryd( 3p) 0.00051 0.64916 11 C 1 dxy Ryd( 3d) 0.00046 2.20716 12 C 1 dxz Ryd( 3d) 0.00011 1.85187 13 C 1 dyz Ryd( 3d) 0.00058 2.18871 14 C 1 dx2y2 Ryd( 3d) 0.00019 1.95829 15 C 1 dz2 Ryd( 3d) 0.00031 2.09577 16 C 2 S Cor( 1S) 0.99968 -10.04354 17 C 2 S Val( 2S) 0.51705 -0.22597 18 C 2 S Ryd( 3S) 0.00040 1.37326 19 C 2 S Ryd( 4S) 0.00001 4.29390 20 C 2 px Val( 2p) 0.51229 -0.05618 21 C 2 px Ryd( 3p) 0.00092 0.69690 22 C 2 py Val( 2p) 0.56772 -0.06269 23 C 2 py Ryd( 3p) 0.00057 0.63232 24 C 2 pz Val( 2p) 0.61722 -0.06823 25 C 2 pz Ryd( 3p) 0.00130 0.78636 26 C 2 dxy Ryd( 3d) 0.00033 2.27557 27 C 2 dxz Ryd( 3d) 0.00015 1.89566 28 C 2 dyz Ryd( 3d) 0.00070 2.21679 29 C 2 dx2y2 Ryd( 3d) 0.00029 2.02441 30 C 2 dz2 Ryd( 3d) 0.00028 2.12200 31 C 3 S Cor( 1S) 0.99965 -10.04192 32 C 3 S Val( 2S) 0.52464 -0.22998 33 C 3 S Ryd( 3S) 0.00051 1.37873 34 C 3 S Ryd( 4S) 0.00001 4.30727 35 C 3 px Val( 2p) 0.54325 -0.06653 36 C 3 px Ryd( 3p) 0.00125 0.72415 37 C 3 py Val( 2p) 0.58350 -0.07131 38 C 3 py Ryd( 3p) 0.00082 0.66465 39 C 3 pz Val( 2p) 0.62351 -0.07687 40 C 3 pz Ryd( 3p) 0.00103 0.82203 41 C 3 dxy Ryd( 3d) 0.00032 2.29413 42 C 3 dxz Ryd( 3d) 0.00007 1.90526 43 C 3 dyz Ryd( 3d) 0.00059 2.21096 44 C 3 dx2y2 Ryd( 3d) 0.00032 2.07327 45 C 3 dz2 Ryd( 3d) 0.00027 2.13017 46 C 4 S Cor( 1S) 0.99962 -10.04070 47 C 4 S Val( 2S) 0.47759 -0.16622 48 C 4 S Ryd( 3S) 0.00047 1.01951 49 C 4 S Ryd( 4S) 0.00001 4.22168 50 C 4 px Val( 2p) 0.47973 0.00630 51 C 4 px Ryd( 3p) 0.00123 0.81221 52 C 4 py Val( 2p) 0.47204 -0.00270 53 C 4 py Ryd( 3p) 0.00108 0.88639 54 C 4 pz Val( 2p) 0.14658 0.00011 55 C 4 pz Ryd( 3p) 0.00088 0.74993 56 C 4 dxy Ryd( 3d) 0.00032 2.30826 57 C 4 dxz Ryd( 3d) 0.00012 2.00819 58 C 4 dyz Ryd( 3d) 0.00053 2.06303 59 C 4 dx2y2 Ryd( 3d) 0.00034 2.25124 60 C 4 dz2 Ryd( 3d) 0.00032 2.12086 61 C 5 S Cor( 1S) 0.99966 -10.04641 62 C 5 S Val( 2S) 0.52655 -0.23481 63 C 5 S Ryd( 3S) 0.00042 1.35852 64 C 5 S Ryd( 4S) 0.00001 4.30531 65 C 5 px Val( 2p) 0.54037 -0.06673 66 C 5 px Ryd( 3p) 0.00093 0.65328 67 C 5 py Val( 2p) 0.58586 -0.07275 68 C 5 py Ryd( 3p) 0.00070 0.63863 69 C 5 pz Val( 2p) 0.62251 -0.07593 70 C 5 pz Ryd( 3p) 0.00093 0.77977 71 C 5 dxy Ryd( 3d) 0.00034 2.30142 72 C 5 dxz Ryd( 3d) 0.00011 1.90492 73 C 5 dyz Ryd( 3d) 0.00056 2.21967 74 C 5 dx2y2 Ryd( 3d) 0.00029 2.03887 75 C 5 dz2 Ryd( 3d) 0.00026 2.09780 76 C 6 S Cor( 1S) 0.99973 -10.04312 77 C 6 S Val( 2S) 0.55055 -0.24721 78 C 6 S Ryd( 3S) 0.00015 1.25694 79 C 6 S Ryd( 4S) 0.00001 4.23650 80 C 6 px Val( 2p) 0.56620 -0.06444 81 C 6 px Ryd( 3p) 0.00075 0.63667 82 C 6 py Val( 2p) 0.59121 -0.06739 83 C 6 py Ryd( 3p) 0.00066 0.62861 84 C 6 pz Val( 2p) 0.61839 -0.07112 85 C 6 pz Ryd( 3p) 0.00052 0.64030 86 C 6 dxy Ryd( 3d) 0.00041 2.23636 87 C 6 dxz Ryd( 3d) 0.00010 1.85116 88 C 6 dyz Ryd( 3d) 0.00061 2.20688 89 C 6 dx2y2 Ryd( 3d) 0.00023 1.92210 90 C 6 dz2 Ryd( 3d) 0.00030 2.07940 91 H 7 S Val( 1S) 0.38466 0.09452 92 H 7 S Ryd( 2S) 0.00041 0.64943 93 H 8 S Val( 1S) 0.38567 0.09495 94 H 8 S Ryd( 2S) 0.00048 0.65649 95 H 9 S Val( 1S) 0.38759 0.09008 96 H 9 S Ryd( 2S) 0.00053 0.66431 97 H 10 S Val( 1S) 0.35512 0.09310 98 H 10 S Ryd( 2S) 0.00054 0.67338 99 H 11 S Val( 1S) 0.37417 0.09391 100 H 11 S Ryd( 2S) 0.00071 0.67368 101 H 12 S Val( 1S) 0.41745 0.08268 102 H 12 S Ryd( 2S) 0.00064 0.63960 103 H 13 S Val( 1S) 0.35648 0.09034 104 H 13 S Ryd( 2S) 0.00062 0.68539 105 H 14 S Val( 1S) 0.37581 0.09122 106 H 14 S Ryd( 2S) 0.00077 0.68316 107 H 15 S Val( 1S) 0.38442 0.09888 108 H 15 S Ryd( 2S) 0.00076 0.66401 109 H 16 S Val( 1S) 0.38654 0.09360 110 H 16 S Ryd( 2S) 0.00081 0.67340 111 H 17 S Val( 1S) 0.38373 0.09517 112 H 17 S Ryd( 2S) 0.00041 0.65065 113 H 18 S Val( 1S) 0.38731 0.09030 114 H 18 S Ryd( 2S) 0.00054 0.66348 115 H 19 S Val( 1S) 0.38759 0.08995 116 H 19 S Ryd( 2S) 0.00055 0.66403 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.33679 0.99973 2.33336 0.00369 3.33679 C 2 -0.21893 0.99968 2.21428 0.00497 3.21893 C 3 -0.27976 0.99965 2.27490 0.00520 3.27976 C 4 0.41913 0.99962 1.57594 0.00530 2.58087 C 5 -0.27952 0.99966 2.27529 0.00457 3.27952 C 6 -0.32982 0.99973 2.32635 0.00374 3.32982 H 7 0.11494 0.00000 0.38466 0.00041 0.38506 H 8 0.11385 0.00000 0.38567 0.00048 0.38615 H 9 0.11188 0.00000 0.38759 0.00053 0.38812 H 10 0.14433 0.00000 0.35512 0.00054 0.35567 H 11 0.12512 0.00000 0.37417 0.00071 0.37488 H 12 0.08190 0.00000 0.41745 0.00064 0.41810 H 13 0.14290 0.00000 0.35648 0.00062 0.35710 H 14 0.12342 0.00000 0.37581 0.00077 0.37658 H 15 0.11482 0.00000 0.38442 0.00076 0.38518 H 16 0.11265 0.00000 0.38654 0.00081 0.38735 H 17 0.11586 0.00000 0.38373 0.00041 0.38414 H 18 0.11214 0.00000 0.38731 0.00054 0.38786 H 19 0.11187 0.00000 0.38759 0.00055 0.38813 ======================================================================= * Total * 0.50000 5.99808 17.96667 0.03525 24.00000 Natural Population -------------------------------------------------------- Core 5.99808 ( 99.9680% of 6) Valence 17.96667 ( 99.8148% of 18) Natural Minimal Basis 23.96475 ( 99.8531% of 24) Natural Rydberg Basis 0.03525 ( 0.1469% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.55)2p( 1.78) C 2 [core]2S( 0.52)2p( 1.70) C 3 [core]2S( 0.52)2p( 1.75) C 4 [core]2S( 0.48)2p( 1.10) C 5 [core]2S( 0.53)2p( 1.75) C 6 [core]2S( 0.55)2p( 1.78) H 7 1S( 0.38) H 8 1S( 0.39) H 9 1S( 0.39) H 10 1S( 0.36) H 11 1S( 0.37) H 12 1S( 0.42) H 13 1S( 0.36) H 14 1S( 0.38) H 15 1S( 0.38) H 16 1S( 0.39) H 17 1S( 0.38) H 18 1S( 0.39) H 19 1S( 0.39) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 23.82396 0.17604 6 18 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99808 ( 99.968% of 6) Valence Lewis 17.82588 ( 99.033% of 18) ================== ============================ Total Lewis 23.82396 ( 99.267% of 24) ----------------------------------------------------- Valence non-Lewis 0.15221 ( 0.634% of 24) Rydberg non-Lewis 0.02383 ( 0.099% of 24) ================== ============================ Total non-Lewis 0.17604 ( 0.733% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99548) BD ( 1) C 1 - C 2 ( 49.80%) 0.7057* C 1 s( 28.50%)p 2.51( 71.46%)d 0.00( 0.04%) 0.0003 0.5338 -0.0103 0.0019 -0.7561 -0.0013 0.3734 0.0125 -0.0571 0.0004 -0.0131 0.0021 -0.0010 0.0105 -0.0096 ( 50.20%) 0.7085* C 2 s( 27.30%)p 2.66( 72.66%)d 0.00( 0.04%) 0.0001 0.5223 -0.0141 0.0008 0.7586 0.0125 -0.3841 0.0080 0.0578 0.0015 -0.0143 0.0018 -0.0012 0.0101 -0.0093 2. (0.99507) BD ( 1) C 1 - H 17 ( 61.59%) 0.7848* C 1 s( 24.04%)p 3.16( 75.90%)d 0.00( 0.06%) 0.0000 0.4903 0.0008 -0.0006 0.6334 0.0035 0.5937 -0.0120 0.0715 0.0000 0.0220 0.0026 0.0024 0.0016 -0.0118 ( 38.41%) 0.6198* H 17 s(100.00%) 1.0000 0.0003 3. (0.99544) BD ( 1) C 1 - H 18 ( 61.34%) 0.7832* C 1 s( 23.72%)p 3.21( 76.21%)d 0.00( 0.06%) 0.0000 0.4870 0.0039 -0.0005 0.0332 0.0146 -0.5216 -0.0008 0.6991 -0.0031 -0.0009 0.0017 -0.0210 -0.0082 0.0116 ( 38.66%) 0.6218* H 18 s(100.00%) 1.0000 0.0012 4. (0.99535) BD ( 1) C 1 - H 19 ( 61.31%) 0.7830* C 1 s( 23.73%)p 3.21( 76.21%)d 0.00( 0.06%) -0.0000 0.4871 0.0040 -0.0005 0.1576 0.0141 -0.4849 -0.0011 -0.7085 0.0056 -0.0043 -0.0068 0.0199 -0.0064 0.0121 ( 38.69%) 0.6220* H 19 s(100.00%) 1.0000 0.0011 5. (0.99045) BD ( 1) C 2 - C 3 ( 49.18%) 0.7013* C 2 s( 26.95%)p 2.71( 73.01%)d 0.00( 0.04%) 0.0003 0.5191 -0.0086 0.0011 -0.6372 -0.0026 -0.5642 -0.0025 -0.0756 -0.0005 0.0171 0.0026 0.0024 0.0021 -0.0095 ( 50.82%) 0.7129* C 3 s( 27.25%)p 2.67( 72.72%)d 0.00( 0.03%) 0.0002 0.5219 -0.0088 0.0012 0.6387 -0.0001 0.5603 0.0005 0.0727 0.0023 0.0158 0.0005 0.0023 0.0013 -0.0090 6. (0.99086) BD ( 1) C 2 - H 15 ( 61.62%) 0.7850* C 2 s( 23.02%)p 3.34( 76.91%)d 0.00( 0.07%) -0.0001 0.4797 0.0094 -0.0008 -0.1331 0.0043 0.4960 0.0060 0.7107 -0.0124 -0.0040 -0.0055 0.0209 -0.0071 0.0124 ( 38.38%) 0.6195* H 15 s(100.00%) 1.0000 0.0026 7. (0.99071) BD ( 1) C 2 - H 16 ( 61.42%) 0.7837* C 2 s( 22.75%)p 3.39( 77.18%)d 0.00( 0.07%) -0.0001 0.4769 0.0097 -0.0008 -0.0038 0.0031 0.5358 0.0056 -0.6961 0.0137 -0.0004 0.0003 -0.0221 -0.0087 0.0117 ( 38.58%) 0.6212* H 16 s(100.00%) 1.0000 0.0024 8. (0.99301) BD ( 1) C 3 - C 4 ( 53.52%) 0.7316* C 3 s( 28.52%)p 2.50( 71.43%)d 0.00( 0.05%) 0.0002 0.5339 -0.0141 -0.0000 -0.7554 -0.0078 0.3727 0.0020 -0.0683 -0.0013 -0.0151 0.0023 -0.0013 0.0120 -0.0102 ( 46.48%) 0.6817* C 4 s( 34.65%)p 1.88( 65.28%)d 0.00( 0.07%) 0.0001 0.5884 -0.0142 0.0010 0.7263 0.0176 -0.3393 -0.0049 0.0993 -0.0036 -0.0151 0.0000 -0.0069 0.0104 -0.0179 9. (0.97099) BD ( 1) C 3 - H 13 ( 63.60%) 0.7975* C 3 s( 21.98%)p 3.55( 77.97%)d 0.00( 0.06%) 0.0002 -0.4687 -0.0109 0.0006 -0.1439 0.0039 0.5085 0.0050 0.7073 -0.0116 0.0031 0.0025 -0.0188 0.0065 -0.0119 ( 36.40%) 0.6033* H 13 s(100.00%) -0.9999 -0.0123 10. (0.98570) BD ( 1) C 3 - H 14 ( 62.30%) 0.7893* C 3 s( 22.30%)p 3.48( 77.64%)d 0.00( 0.06%) 0.0001 -0.4721 -0.0108 0.0006 -0.0055 -0.0014 0.5362 0.0031 -0.6991 0.0116 0.0004 0.0023 0.0207 0.0090 -0.0103 ( 37.70%) 0.6140* H 14 s(100.00%) -1.0000 -0.0052 11. (0.99341) BD ( 1) C 4 - C 5 ( 46.63%) 0.6829* C 4 s( 34.66%)p 1.88( 65.28%)d 0.00( 0.07%) 0.0001 0.5885 -0.0143 0.0010 -0.6849 -0.0182 -0.4011 -0.0049 0.1497 -0.0020 0.0161 -0.0022 -0.0080 0.0073 -0.0175 ( 53.37%) 0.7305* C 5 s( 28.42%)p 2.52( 71.53%)d 0.00( 0.05%) 0.0002 0.5330 -0.0113 -0.0001 0.7125 0.0083 0.4392 0.0035 -0.1206 -0.0019 0.0168 -0.0042 -0.0027 0.0090 -0.0101 12. (0.99281) BD ( 1) C 4 - H 12 ( 58.34%) 0.7638* C 4 s( 30.29%)p 2.30( 69.61%)d 0.00( 0.09%) -0.0003 0.5503 0.0081 -0.0025 -0.0457 -0.0007 0.7511 0.0062 -0.3603 -0.0025 -0.0021 0.0011 -0.0256 -0.0144 -0.0075 ( 41.66%) 0.6455* H 12 s(100.00%) 1.0000 -0.0011 13. (0.99345) BD ( 1) C 5 - C 6 ( 50.87%) 0.7133* C 5 s( 26.92%)p 2.71( 73.05%)d 0.00( 0.03%) 0.0001 0.5187 -0.0119 0.0006 -0.6816 -0.0100 0.5050 -0.0053 0.1035 0.0039 -0.0155 -0.0016 0.0030 0.0038 -0.0091 ( 49.13%) 0.7009* C 6 s( 28.04%)p 2.57( 71.92%)d 0.00( 0.04%) 0.0003 0.5294 -0.0104 0.0020 0.6779 -0.0007 -0.4983 -0.0122 -0.1059 0.0001 -0.0156 -0.0038 0.0028 0.0052 -0.0092 14. (0.97095) BD ( 1) C 5 - H 10 ( 63.69%) 0.7981* C 5 s( 22.20%)p 3.50( 77.74%)d 0.00( 0.06%) 0.0002 -0.4711 -0.0112 0.0003 0.1405 -0.0005 0.5320 0.0030 0.6888 -0.0140 -0.0030 -0.0024 -0.0189 0.0073 -0.0112 ( 36.31%) 0.6025* H 10 s(100.00%) -0.9999 -0.0125 15. (0.98530) BD ( 1) C 5 - H 11 ( 62.42%) 0.7900* C 5 s( 22.50%)p 3.44( 77.44%)d 0.00( 0.06%) 0.0001 -0.4742 -0.0111 0.0003 -0.0844 0.0063 0.5175 0.0021 -0.7066 0.0125 0.0024 -0.0059 0.0199 0.0083 -0.0107 ( 37.58%) 0.6131* H 11 s(100.00%) -1.0000 -0.0051 16. (0.99553) BD ( 1) C 6 - H 7 ( 61.52%) 0.7843* C 6 s( 24.16%)p 3.14( 75.77%)d 0.00( 0.06%) 0.0000 -0.4916 -0.0010 0.0006 0.7181 0.0020 0.4791 -0.0126 -0.1112 -0.0005 -0.0201 0.0043 0.0031 -0.0087 0.0116 ( 38.48%) 0.6204* H 7 s(100.00%) -1.0000 -0.0005 17. (0.99577) BD ( 1) C 6 - H 8 ( 61.49%) 0.7841* C 6 s( 24.05%)p 3.16( 75.89%)d 0.00( 0.06%) 0.0000 0.4904 0.0036 -0.0006 0.1023 -0.0134 0.5115 0.0032 0.6976 -0.0026 0.0031 0.0037 0.0207 -0.0077 0.0114 ( 38.51%) 0.6206* H 8 s(100.00%) 1.0000 0.0014 18. (0.99559) BD ( 1) C 6 - H 9 ( 61.29%) 0.7829* C 6 s( 23.74%)p 3.21( 76.19%)d 0.00( 0.07%) -0.0000 0.4872 0.0038 -0.0006 -0.1149 -0.0131 0.5095 0.0035 -0.6992 0.0066 -0.0032 0.0049 -0.0207 -0.0073 0.0117 ( 38.71%) 0.6221* H 9 s(100.00%) 1.0000 0.0011 19. (0.99973) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0002 0.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 20. (0.99968) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0001 -0.0000 0.0003 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 21. (0.99965) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 -0.0003 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 22. (0.99963) CR ( 1) C 4 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 23. (0.99966) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 -0.0003 -0.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 24. (0.99973) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 25. (0.06607) LP*( 1) C 4 s( 0.32%)p99.99( 99.55%)d 0.39( 0.12%) 0.0000 0.0559 -0.0106 0.0002 0.0152 0.0023 0.3956 0.0307 0.9094 0.1043 -0.0001 0.0012 -0.0332 0.0116 0.0031 26. (0.00100) RY*( 1) C 1 s( 1.72%)p49.47( 84.97%)d 7.75( 13.31%) 0.0000 -0.0083 0.1304 0.0100 0.0114 0.5727 0.0172 0.7180 0.0017 0.0760 -0.2491 -0.0421 -0.0177 -0.2520 0.0742 27. (0.00065) RY*( 2) C 1 s( 0.00%)p 1.00( 76.42%)d 0.31( 23.58%) 0.0000 -0.0000 0.0016 0.0006 -0.0016 -0.0803 -0.0007 -0.0266 0.0172 0.8699 -0.0170 -0.3414 0.3399 0.0435 -0.0391 28. (0.00013) RY*( 3) C 1 s( 10.39%)p 8.55( 88.82%)d 0.08( 0.79%) -0.0000 -0.0106 0.3159 -0.0632 -0.0183 0.7258 0.0097 -0.5990 -0.0013 0.0470 0.0531 0.0009 -0.0008 0.0698 0.0134 29. (0.00006) RY*( 4) C 1 s( 79.34%)p 0.11( 9.02%)d 0.15( 11.64%) 30. (0.00000) RY*( 5) C 1 s( 97.87%)p 0.02( 2.13%)d 0.00( 0.00%) 31. (0.00000) RY*( 6) C 1 s( 5.32%)p 1.54( 8.19%)d16.24( 86.48%) 32. (0.00000) RY*( 7) C 1 s( 0.17%)p79.09( 13.42%)d99.99( 86.41%) 33. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 10.14%)d 8.86( 89.85%) 34. (0.00001) RY*( 9) C 1 s( 5.17%)p 1.24( 6.44%)d17.09( 88.39%) 35. (0.00000) RY*(10) C 1 s( 0.02%)p43.26( 0.68%)d99.99( 99.31%) 36. (0.00135) RY*( 1) C 2 s( 0.09%)p99.99( 86.81%)d99.99( 13.10%) -0.0000 -0.0001 0.0303 0.0029 0.0033 0.1239 0.0002 -0.0039 -0.0281 -0.9230 -0.0194 -0.0454 0.3581 -0.0121 0.0146 37. (0.00108) RY*( 2) C 2 s( 5.99%)p13.97( 83.69%)d 1.72( 10.31%) -0.0000 -0.0023 0.2425 0.0334 0.0001 0.7576 -0.0085 -0.5006 0.0022 0.1110 0.0533 -0.0366 -0.0170 -0.3060 0.0709 38. (0.00049) RY*( 3) C 2 s( 4.58%)p16.48( 75.45%)d 4.36( 19.97%) -0.0000 0.0104 0.2113 0.0317 0.0080 -0.5907 -0.0097 -0.6332 0.0001 -0.0664 -0.3075 -0.0487 -0.0292 -0.3014 0.1054 39. (0.00013) RY*( 4) C 2 s( 0.55%)p 0.64( 0.35%)d99.99( 99.10%) -0.0000 -0.0005 0.0740 -0.0060 0.0013 -0.0070 -0.0026 0.0587 0.0009 -0.0006 -0.0227 0.9646 0.1046 -0.1414 0.1706 40. (0.00009) RY*( 5) C 2 s( 67.48%)p 0.34( 23.17%)d 0.14( 9.35%) 41. (0.00005) RY*( 6) C 2 s( 27.37%)p 0.35( 9.71%)d 2.30( 62.92%) 42. (0.00003) RY*( 7) C 2 s( 4.12%)p 1.35( 5.55%)d21.94( 90.33%) 43. (0.00000) RY*( 8) C 2 s( 0.15%)p90.35( 13.20%)d99.99( 86.66%) 44. (0.00000) RY*( 9) C 2 s( 88.56%)p 0.03( 2.26%)d 0.10( 9.18%) 45. (0.00000) RY*(10) C 2 s( 1.09%)p 0.05( 0.05%)d90.81( 98.86%) 46. (0.00156) RY*( 1) C 3 s( 0.53%)p99.99( 92.43%)d13.33( 7.04%) -0.0000 0.0045 0.0725 0.0028 0.0022 0.6546 0.0040 0.3629 -0.0184 -0.6032 -0.1330 -0.0304 -0.2102 -0.0870 0.0056 47. (0.00112) RY*( 2) C 3 s( 6.08%)p13.53( 82.21%)d 1.93( 11.72%) -0.0000 -0.0015 0.2428 0.0427 -0.0001 -0.6493 0.0073 0.5721 -0.0050 -0.2703 0.0521 -0.0701 -0.0636 -0.3165 0.0730 48. (0.00065) RY*( 3) C 3 s( 1.81%)p43.16( 78.04%)d11.14( 20.15%) -0.0000 0.0030 0.1286 0.0392 -0.0040 0.3058 0.0033 0.5472 0.0162 0.6222 -0.1448 0.2366 0.2883 -0.1768 0.1008 49. (0.00017) RY*( 4) C 3 s( 84.12%)p 0.16( 13.43%)d 0.03( 2.45%) -0.0000 0.0012 0.9166 -0.0328 -0.0074 0.0843 0.0244 -0.3554 0.0009 0.0136 -0.0660 -0.0014 0.0253 -0.1369 0.0283 50. (0.00005) RY*( 5) C 3 s( 16.12%)p 0.55( 8.91%)d 4.65( 74.96%) 51. (0.00002) RY*( 6) C 3 s( 1.06%)p 4.15( 4.39%)d89.57( 94.56%) 52. (0.00002) RY*( 7) C 3 s( 0.83%)p 5.82( 4.86%)d99.99( 94.31%) 53. (0.00000) RY*( 8) C 3 s( 0.00%)p 1.00( 12.80%)d 6.81( 87.19%) 54. (0.00000) RY*( 9) C 3 s( 89.40%)p 0.03( 2.86%)d 0.09( 7.75%) 55. (0.00000) RY*(10) C 3 s( 0.01%)p 1.00( 0.33%)d99.99( 99.67%) 56. (0.00135) RY*( 1) C 4 s( 10.98%)p 6.99( 76.80%)d 1.11( 12.22%) -0.0000 0.0024 0.3310 0.0168 -0.0031 0.1726 -0.0064 -0.8217 0.0034 0.2508 -0.0061 0.0191 -0.1469 -0.3103 0.0627 57. (0.00097) RY*( 2) C 4 s( 0.00%)p 1.00( 93.40%)d 0.07( 6.60%) 0.0000 -0.0009 0.0033 -0.0008 0.0186 -0.9496 -0.0006 -0.1548 -0.0027 0.0887 -0.2531 0.0294 -0.0144 -0.0279 0.0096 58. (0.00015) RY*( 3) C 4 s( 68.00%)p 0.35( 23.80%)d 0.12( 8.20%) 0.0000 0.0119 0.8174 0.1084 0.0023 -0.0668 0.0162 0.0563 0.0567 -0.4763 0.0301 0.0606 0.1347 0.2302 -0.0794 59. (0.00012) RY*( 4) C 4 s( 0.18%)p 4.22( 0.74%)d99.99( 99.09%) -0.0000 0.0006 0.0386 0.0160 -0.0046 0.0309 0.0040 -0.0231 0.0084 -0.0761 -0.2398 -0.9645 -0.0168 0.0221 0.0490 60. (0.00008) RY*( 5) C 4 s( 22.35%)p 2.11( 47.21%)d 1.36( 30.44%) 61. (0.00003) RY*( 6) C 4 s( 0.25%)p25.67( 6.46%)d99.99( 93.29%) 62. (0.00000) RY*( 7) C 4 s( 94.61%)p 0.05( 4.33%)d 0.01( 1.06%) 63. (0.00001) RY*( 8) C 4 s( 0.23%)p20.58( 4.65%)d99.99( 95.13%) 64. (0.00001) RY*( 9) C 4 s( 2.92%)p13.13( 38.40%)d20.07( 58.68%) 65. (0.00000) RY*(10) C 4 s( 0.56%)p 7.97( 4.50%)d99.99( 94.94%) 66. (0.00143) RY*( 1) C 5 s( 2.08%)p42.64( 88.90%)d 4.33( 9.02%) -0.0000 0.0002 0.1431 0.0189 -0.0021 -0.5976 0.0075 0.4765 -0.0190 -0.5517 0.0844 0.0732 -0.2016 -0.1904 0.0284 67. (0.00064) RY*( 2) C 5 s( 1.70%)p44.24( 75.38%)d13.45( 22.92%) -0.0000 0.0010 0.1202 0.0509 0.0038 -0.0541 0.0074 0.6126 0.0182 0.6125 0.0330 -0.2079 0.2676 -0.3054 0.1415 68. (0.00054) RY*( 3) C 5 s( 0.22%)p99.99( 84.38%)d71.60( 15.40%) 0.0000 -0.0044 0.0407 -0.0217 0.0088 -0.7458 -0.0031 -0.4014 0.0058 0.3555 0.2063 -0.1914 0.0833 0.2563 -0.0473 69. (0.00014) RY*( 4) C 5 s( 65.74%)p 0.19( 12.71%)d 0.33( 21.55%) -0.0000 0.0001 0.8098 -0.0395 0.0074 0.0274 0.0277 -0.3541 -0.0014 0.0140 -0.1243 0.1322 0.0176 -0.4139 0.1046 70. (0.00003) RY*( 5) C 5 s( 4.47%)p 2.43( 10.88%)d18.93( 84.65%) 71. (0.00003) RY*( 6) C 5 s( 32.43%)p 0.24( 7.74%)d 1.85( 59.83%) 72. (0.00000) RY*( 7) C 5 s( 11.76%)p 0.34( 4.01%)d 7.17( 84.24%) 73. (0.00000) RY*( 8) C 5 s( 0.24%)p47.98( 11.46%)d99.99( 88.30%) 74. (0.00000) RY*( 9) C 5 s( 80.48%)p 0.05( 4.29%)d 0.19( 15.24%) 75. (0.00000) RY*(10) C 5 s( 0.84%)p 0.59( 0.50%)d99.99( 98.66%) 76. (0.00106) RY*( 1) C 6 s( 1.58%)p54.50( 85.86%)d 7.97( 12.56%) 0.0000 -0.0078 0.1249 0.0090 -0.0137 -0.6805 -0.0141 -0.6247 0.0020 0.0700 -0.1379 0.0614 0.0337 -0.3111 0.0700 77. (0.00065) RY*( 2) C 6 s( 0.02%)p99.99( 77.33%)d99.99( 22.66%) 0.0000 0.0002 0.0123 0.0013 -0.0028 -0.1042 0.0002 0.0311 -0.0169 -0.8724 0.0431 -0.2774 0.3749 -0.0426 0.0735 78. (0.00014) RY*( 3) C 6 s( 11.58%)p 7.58( 87.83%)d 0.05( 0.59%) -0.0000 -0.0107 0.3354 -0.0566 0.0170 -0.6108 -0.0122 0.7038 -0.0020 0.0972 0.0442 0.0113 -0.0039 0.0615 0.0071 79. (0.00006) RY*( 4) C 6 s( 78.41%)p 0.13( 9.95%)d 0.15( 11.64%) 80. (0.00000) RY*( 5) C 6 s( 97.42%)p 0.02( 1.91%)d 0.01( 0.67%) 81. (0.00000) RY*( 6) C 6 s( 1.79%)p 1.27( 2.28%)d53.53( 95.93%) 82. (0.00000) RY*( 7) C 6 s( 0.01%)p99.99( 9.39%)d99.99( 90.59%) 83. (0.00000) RY*( 8) C 6 s( 0.09%)p99.99( 13.03%)d99.99( 86.88%) 84. (0.00000) RY*( 9) C 6 s( 9.10%)p 1.29( 11.73%)d 8.70( 79.17%) 85. (0.00000) RY*(10) C 6 s( 0.02%)p44.91( 0.91%)d99.99( 99.07%) 86. (0.00041) RY*( 1) H 7 s(100.00%) -0.0005 1.0000 87. (0.00048) RY*( 1) H 8 s(100.00%) -0.0014 1.0000 88. (0.00053) RY*( 1) H 9 s(100.00%) -0.0011 1.0000 89. (0.00050) RY*( 1) H 10 s(100.00%) -0.0125 0.9999 90. (0.00070) RY*( 1) H 11 s(100.00%) -0.0051 1.0000 91. (0.00064) RY*( 1) H 12 s(100.00%) 0.0011 1.0000 92. (0.00058) RY*( 1) H 13 s(100.00%) -0.0123 0.9999 93. (0.00077) RY*( 1) H 14 s(100.00%) -0.0052 1.0000 94. (0.00076) RY*( 1) H 15 s(100.00%) -0.0026 1.0000 95. (0.00081) RY*( 1) H 16 s(100.00%) -0.0024 1.0000 96. (0.00041) RY*( 1) H 17 s(100.00%) -0.0003 1.0000 97. (0.00054) RY*( 1) H 18 s(100.00%) -0.0012 1.0000 98. (0.00055) RY*( 1) H 19 s(100.00%) -0.0011 1.0000 99. (0.00327) BD*( 1) C 1 - C 2 ( 50.20%) 0.7085* C 1 s( 28.50%)p 2.51( 71.46%)d 0.00( 0.04%) 0.0003 0.5338 -0.0103 0.0019 -0.7561 -0.0013 0.3734 0.0125 -0.0571 0.0004 -0.0131 0.0021 -0.0010 0.0105 -0.0096 ( 49.80%) -0.7057* C 2 s( 27.30%)p 2.66( 72.66%)d 0.00( 0.04%) 0.0001 0.5223 -0.0141 0.0008 0.7586 0.0125 -0.3841 0.0080 0.0578 0.0015 -0.0143 0.0018 -0.0012 0.0101 -0.0093 100. (0.00246) BD*( 1) C 1 - H 17 ( 38.41%) 0.6198* C 1 s( 24.04%)p 3.16( 75.90%)d 0.00( 0.06%) -0.0000 -0.4903 -0.0008 0.0006 -0.6334 -0.0035 -0.5937 0.0120 -0.0715 -0.0000 -0.0220 -0.0026 -0.0024 -0.0016 0.0118 ( 61.59%) -0.7848* H 17 s(100.00%) -1.0000 -0.0003 101. (0.00402) BD*( 1) C 1 - H 18 ( 38.66%) 0.6218* C 1 s( 23.72%)p 3.21( 76.21%)d 0.00( 0.06%) -0.0000 -0.4870 -0.0039 0.0005 -0.0332 -0.0146 0.5216 0.0008 -0.6991 0.0031 0.0009 -0.0017 0.0210 0.0082 -0.0116 ( 61.34%) -0.7832* H 18 s(100.00%) -1.0000 -0.0012 102. (0.00405) BD*( 1) C 1 - H 19 ( 38.69%) 0.6220* C 1 s( 23.73%)p 3.21( 76.21%)d 0.00( 0.06%) 0.0000 -0.4871 -0.0040 0.0005 -0.1576 -0.0141 0.4849 0.0011 0.7085 -0.0056 0.0043 0.0068 -0.0199 0.0064 -0.0121 ( 61.31%) -0.7830* H 19 s(100.00%) -1.0000 -0.0011 103. (0.00653) BD*( 1) C 2 - C 3 ( 50.82%) 0.7129* C 2 s( 26.95%)p 2.71( 73.01%)d 0.00( 0.04%) 0.0003 0.5191 -0.0086 0.0011 -0.6372 -0.0026 -0.5642 -0.0025 -0.0756 -0.0005 0.0171 0.0026 0.0024 0.0021 -0.0095 ( 49.18%) -0.7013* C 3 s( 27.25%)p 2.67( 72.72%)d 0.00( 0.03%) 0.0002 0.5219 -0.0088 0.0012 0.6387 -0.0001 0.5603 0.0005 0.0727 0.0023 0.0158 0.0005 0.0023 0.0013 -0.0090 104. (0.00674) BD*( 1) C 2 - H 15 ( 38.38%) 0.6195* C 2 s( 23.02%)p 3.34( 76.91%)d 0.00( 0.07%) 0.0001 -0.4797 -0.0094 0.0008 0.1331 -0.0043 -0.4960 -0.0060 -0.7107 0.0124 0.0040 0.0055 -0.0209 0.0071 -0.0124 ( 61.62%) -0.7850* H 15 s(100.00%) -1.0000 -0.0026 105. (0.00697) BD*( 1) C 2 - H 16 ( 38.58%) 0.6212* C 2 s( 22.75%)p 3.39( 77.18%)d 0.00( 0.07%) 0.0001 -0.4769 -0.0097 0.0008 0.0038 -0.0031 -0.5358 -0.0056 0.6961 -0.0137 0.0004 -0.0003 0.0221 0.0087 -0.0117 ( 61.42%) -0.7837* H 16 s(100.00%) -1.0000 -0.0024 106. (0.00505) BD*( 1) C 3 - C 4 ( 46.48%) 0.6817* C 3 s( 28.52%)p 2.50( 71.43%)d 0.00( 0.05%) -0.0002 -0.5339 0.0141 0.0000 0.7554 0.0078 -0.3727 -0.0020 0.0683 0.0013 0.0151 -0.0023 0.0013 -0.0120 0.0102 ( 53.52%) -0.7316* C 4 s( 34.65%)p 1.88( 65.28%)d 0.00( 0.07%) -0.0001 -0.5884 0.0142 -0.0010 -0.7263 -0.0176 0.3393 0.0049 -0.0993 0.0036 0.0151 -0.0000 0.0069 -0.0104 0.0179 107. (0.00487) BD*( 1) C 3 - H 13 ( 36.40%) 0.6033* C 3 s( 21.98%)p 3.55( 77.97%)d 0.00( 0.06%) -0.0002 0.4687 0.0109 -0.0006 0.1439 -0.0039 -0.5085 -0.0050 -0.7073 0.0116 -0.0031 -0.0025 0.0188 -0.0065 0.0119 ( 63.60%) -0.7975* H 13 s(100.00%) 0.9999 0.0123 108. (0.00680) BD*( 1) C 3 - H 14 ( 37.70%) 0.6140* C 3 s( 22.30%)p 3.48( 77.64%)d 0.00( 0.06%) -0.0001 0.4721 0.0108 -0.0006 0.0055 0.0014 -0.5362 -0.0031 0.6991 -0.0116 -0.0004 -0.0023 -0.0207 -0.0090 0.0103 ( 62.30%) -0.7893* H 14 s(100.00%) 1.0000 0.0052 109. (0.00577) BD*( 1) C 4 - C 5 ( 53.37%) 0.7305* C 4 s( 34.66%)p 1.88( 65.28%)d 0.00( 0.07%) 0.0001 0.5885 -0.0143 0.0010 -0.6849 -0.0182 -0.4011 -0.0049 0.1497 -0.0020 0.0161 -0.0022 -0.0080 0.0073 -0.0175 ( 46.63%) -0.6829* C 5 s( 28.42%)p 2.52( 71.53%)d 0.00( 0.05%) 0.0002 0.5330 -0.0113 -0.0001 0.7125 0.0083 0.4392 0.0035 -0.1206 -0.0019 0.0168 -0.0042 -0.0027 0.0090 -0.0101 110. (0.00659) BD*( 1) C 4 - H 12 ( 41.66%) 0.6455* C 4 s( 30.29%)p 2.30( 69.61%)d 0.00( 0.09%) 0.0003 -0.5503 -0.0081 0.0025 0.0457 0.0007 -0.7511 -0.0062 0.3603 0.0025 0.0021 -0.0011 0.0256 0.0144 0.0075 ( 58.34%) -0.7638* H 12 s(100.00%) -1.0000 0.0011 111. (0.00296) BD*( 1) C 5 - C 6 ( 49.13%) 0.7009* C 5 s( 26.92%)p 2.71( 73.05%)d 0.00( 0.03%) -0.0001 -0.5187 0.0119 -0.0006 0.6816 0.0100 -0.5050 0.0053 -0.1035 -0.0039 0.0155 0.0016 -0.0030 -0.0038 0.0091 ( 50.87%) -0.7133* C 6 s( 28.04%)p 2.57( 71.92%)d 0.00( 0.04%) -0.0003 -0.5294 0.0104 -0.0020 -0.6779 0.0007 0.4983 0.0122 0.1059 -0.0001 0.0156 0.0038 -0.0028 -0.0052 0.0092 112. (0.00419) BD*( 1) C 5 - H 10 ( 36.31%) 0.6025* C 5 s( 22.20%)p 3.50( 77.74%)d 0.00( 0.06%) -0.0002 0.4711 0.0112 -0.0003 -0.1405 0.0005 -0.5320 -0.0030 -0.6888 0.0140 0.0030 0.0024 0.0189 -0.0073 0.0112 ( 63.69%) -0.7981* H 10 s(100.00%) 0.9999 0.0125 113. (0.00619) BD*( 1) C 5 - H 11 ( 37.58%) 0.6131* C 5 s( 22.50%)p 3.44( 77.44%)d 0.00( 0.06%) -0.0001 0.4742 0.0111 -0.0003 0.0844 -0.0063 -0.5175 -0.0021 0.7066 -0.0125 -0.0024 0.0059 -0.0199 -0.0083 0.0107 ( 62.42%) -0.7900* H 11 s(100.00%) 1.0000 0.0051 114. (0.00249) BD*( 1) C 6 - H 7 ( 38.48%) 0.6204* C 6 s( 24.16%)p 3.14( 75.77%)d 0.00( 0.06%) -0.0000 0.4916 0.0010 -0.0006 -0.7181 -0.0020 -0.4791 0.0126 0.1112 0.0005 0.0201 -0.0043 -0.0031 0.0087 -0.0116 ( 61.52%) -0.7843* H 7 s(100.00%) 1.0000 0.0005 115. (0.00350) BD*( 1) C 6 - H 8 ( 38.51%) 0.6206* C 6 s( 24.05%)p 3.16( 75.89%)d 0.00( 0.06%) -0.0000 -0.4904 -0.0036 0.0006 -0.1023 0.0134 -0.5115 -0.0032 -0.6976 0.0026 -0.0031 -0.0037 -0.0207 0.0077 -0.0114 ( 61.49%) -0.7841* H 8 s(100.00%) -1.0000 -0.0014 116. (0.00366) BD*( 1) C 6 - H 9 ( 38.71%) 0.6221* C 6 s( 23.74%)p 3.21( 76.19%)d 0.00( 0.07%) 0.0000 -0.4872 -0.0038 0.0006 0.1149 0.0131 -0.5095 -0.0035 0.6992 -0.0066 0.0032 -0.0049 0.0207 0.0073 -0.0117 ( 61.29%) -0.7829* H 9 s(100.00%) -1.0000 -0.0011 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 ======================================================================================== 8. BD ( 1) C 3 - C 4 94.9 154.4 -- -- -- 83.3 335.2 1.9 9. BD ( 1) C 3 - H 13 142.1 287.1 142.6 285.2 1.2 -- -- -- 11. BD ( 1) C 4 - C 5 81.5 210.8 79.7 210.0 2.0 -- -- -- 12. BD ( 1) C 4 - H 12 118.1 93.6 115.6 93.5 2.6 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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 / 47. RY*( 2) C 3 0.51 1.52 0.035 1. BD ( 1) C 1 - C 2 /100. BD*( 1) C 1 - H 17 0.26 1.04 0.021 1. BD ( 1) C 1 - C 2 /103. BD*( 1) C 2 - C 3 0.33 0.98 0.023 1. BD ( 1) C 1 - C 2 /104. BD*( 1) C 2 - H 15 0.26 1.04 0.021 1. BD ( 1) C 1 - C 2 /105. BD*( 1) C 2 - H 16 0.25 1.04 0.020 1. BD ( 1) C 1 - C 2 /106. BD*( 1) C 3 - C 4 0.93 1.05 0.040 2. BD ( 1) C 1 - H 17 /103. BD*( 1) C 2 - C 3 1.57 0.88 0.047 3. BD ( 1) C 1 - H 18 / 36. RY*( 1) C 2 0.27 1.54 0.026 3. BD ( 1) C 1 - H 18 /105. BD*( 1) C 2 - H 16 1.31 0.94 0.044 4. BD ( 1) C 1 - H 19 /104. BD*( 1) C 2 - H 15 1.31 0.95 0.044 5. BD ( 1) C 2 - C 3 / 25. LP*( 1) C 4 0.30 0.60 0.017 5. BD ( 1) C 2 - C 3 / 26. RY*( 1) C 1 0.48 1.51 0.034 5. BD ( 1) C 2 - C 3 / 56. RY*( 1) C 4 0.41 1.72 0.034 5. BD ( 1) C 2 - C 3 /100. BD*( 1) C 1 - H 17 0.74 1.04 0.035 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 3 - C 4 0.43 1.05 0.027 5. BD ( 1) C 2 - C 3 /107. BD*( 1) C 3 - H 13 0.34 1.02 0.024 5. BD ( 1) C 2 - C 3 /108. BD*( 1) C 3 - H 14 0.29 1.02 0.022 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 4 - C 5 1.03 1.04 0.042 6. BD ( 1) C 2 - H 15 / 27. RY*( 2) C 1 0.26 1.49 0.025 6. BD ( 1) C 2 - H 15 / 46. RY*( 1) C 3 0.37 1.41 0.029 6. BD ( 1) C 2 - H 15 /102. BD*( 1) C 1 - H 19 1.40 0.93 0.046 6. BD ( 1) C 2 - H 15 /107. BD*( 1) C 3 - H 13 1.33 0.92 0.044 7. BD ( 1) C 2 - H 16 / 27. RY*( 2) C 1 0.27 1.49 0.026 7. BD ( 1) C 2 - H 16 / 48. RY*( 3) C 3 0.26 1.51 0.025 7. BD ( 1) C 2 - H 16 /101. BD*( 1) C 1 - H 18 1.41 0.93 0.046 7. BD ( 1) C 2 - H 16 /108. BD*( 1) C 3 - H 14 1.40 0.93 0.046 8. BD ( 1) C 3 - C 4 / 37. RY*( 2) C 2 0.46 1.53 0.033 8. BD ( 1) C 3 - C 4 / 66. RY*( 1) C 5 0.36 1.53 0.030 8. BD ( 1) C 3 - C 4 / 99. BD*( 1) C 1 - C 2 0.98 1.00 0.040 8. BD ( 1) C 3 - C 4 /103. BD*( 1) C 2 - C 3 0.45 1.00 0.027 8. BD ( 1) C 3 - C 4 /107. BD*( 1) C 3 - H 13 0.37 1.04 0.025 8. BD ( 1) C 3 - C 4 /108. BD*( 1) C 3 - H 14 0.36 1.05 0.025 8. BD ( 1) C 3 - C 4 /109. BD*( 1) C 4 - C 5 0.27 1.07 0.021 8. BD ( 1) C 3 - C 4 /111. BD*( 1) C 5 - C 6 0.75 1.00 0.035 9. BD ( 1) C 3 - H 13 / 25. LP*( 1) C 4 5.92 0.50 0.070 9. BD ( 1) C 3 - H 13 / 36. RY*( 1) C 2 0.28 1.53 0.026 9. BD ( 1) C 3 - H 13 /104. BD*( 1) C 2 - H 15 1.39 0.93 0.046 10. BD ( 1) C 3 - H 14 / 25. LP*( 1) C 4 1.28 0.50 0.033 10. BD ( 1) C 3 - H 14 / 36. RY*( 1) C 2 0.26 1.53 0.026 10. BD ( 1) C 3 - H 14 /105. BD*( 1) C 2 - H 16 1.32 0.93 0.044 10. BD ( 1) C 3 - H 14 /110. BD*( 1) C 4 - H 12 1.35 0.97 0.046 11. BD ( 1) C 4 - C 5 / 46. RY*( 1) C 3 0.29 1.53 0.027 11. BD ( 1) C 4 - C 5 / 76. RY*( 1) C 6 0.49 1.52 0.034 11. BD ( 1) C 4 - C 5 /103. BD*( 1) C 2 - C 3 0.74 1.00 0.034 11. BD ( 1) C 4 - C 5 /106. BD*( 1) C 3 - C 4 0.28 1.07 0.022 11. BD ( 1) C 4 - C 5 /111. BD*( 1) C 5 - C 6 0.38 1.00 0.025 11. BD ( 1) C 4 - C 5 /112. BD*( 1) C 5 - H 10 0.35 1.05 0.024 11. BD ( 1) C 4 - C 5 /113. BD*( 1) C 5 - H 11 0.35 1.05 0.024 11. BD ( 1) C 4 - C 5 /114. BD*( 1) C 6 - H 7 0.75 1.06 0.036 12. BD ( 1) C 4 - H 12 / 46. RY*( 1) C 3 0.48 1.42 0.033 12. BD ( 1) C 4 - H 12 / 66. RY*( 1) C 5 0.41 1.42 0.030 12. BD ( 1) C 4 - H 12 /108. BD*( 1) C 3 - H 14 0.88 0.94 0.036 12. BD ( 1) C 4 - H 12 /113. BD*( 1) C 5 - H 11 0.85 0.95 0.036 13. BD ( 1) C 5 - C 6 / 25. LP*( 1) C 4 0.28 0.61 0.017 13. BD ( 1) C 5 - C 6 / 56. RY*( 1) C 4 0.49 1.73 0.037 13. BD ( 1) C 5 - C 6 /106. BD*( 1) C 3 - C 4 1.10 1.05 0.043 13. BD ( 1) C 5 - C 6 /109. BD*( 1) C 4 - C 5 0.41 1.05 0.026 13. BD ( 1) C 5 - C 6 /112. BD*( 1) C 5 - H 10 0.33 1.03 0.023 13. BD ( 1) C 5 - C 6 /113. BD*( 1) C 5 - H 11 0.28 1.03 0.021 14. BD ( 1) C 5 - H 10 / 25. LP*( 1) C 4 5.91 0.50 0.070 14. BD ( 1) C 5 - H 10 /115. BD*( 1) C 6 - H 8 1.43 0.93 0.047 15. BD ( 1) C 5 - H 11 / 25. LP*( 1) C 4 1.38 0.50 0.034 15. BD ( 1) C 5 - H 11 / 77. RY*( 2) C 6 0.27 1.47 0.026 15. BD ( 1) C 5 - H 11 /110. BD*( 1) C 4 - H 12 1.36 0.97 0.046 15. BD ( 1) C 5 - H 11 /116. BD*( 1) C 6 - H 9 1.38 0.93 0.046 16. BD ( 1) C 6 - H 7 /109. BD*( 1) C 4 - C 5 1.42 0.95 0.046 17. BD ( 1) C 6 - H 8 / 66. RY*( 1) C 5 0.29 1.41 0.026 17. BD ( 1) C 6 - H 8 /112. BD*( 1) C 5 - H 10 1.25 0.93 0.043 18. BD ( 1) C 6 - H 9 / 68. RY*( 3) C 5 0.25 1.35 0.023 18. BD ( 1) C 6 - H 9 /113. BD*( 1) C 5 - H 11 1.32 0.94 0.044 19. CR ( 1) C 1 / 37. RY*( 2) C 2 0.40 10.97 0.083 20. CR ( 1) C 2 / 28. RY*( 3) C 1 0.61 10.69 0.102 21. CR ( 1) C 3 / 38. RY*( 3) C 2 0.33 11.01 0.076 21. CR ( 1) C 3 / 40. RY*( 5) C 2 0.28 11.29 0.071 21. CR ( 1) C 3 / 57. RY*( 2) C 4 0.36 10.98 0.080 22. CR ( 1) C 4 / 47. RY*( 2) C 3 0.38 10.98 0.081 22. CR ( 1) C 4 / 49. RY*( 4) C 3 0.29 11.31 0.072 22. CR ( 1) C 4 / 68. RY*( 3) C 5 0.56 10.91 0.099 23. CR ( 1) C 5 / 57. RY*( 2) C 4 0.48 10.99 0.091 23. CR ( 1) C 5 / 78. RY*( 3) C 6 0.61 10.70 0.102 25. LP*( 1) C 4 / 60. RY*( 5) C 4 0.29 1.31 0.095 25. LP*( 1) C 4 / 64. RY*( 9) C 4 0.30 1.55 0.107 25. LP*( 1) C 4 /107. BD*( 1) C 3 - H 13 0.50 0.42 0.068 25. LP*( 1) C 4 /112. BD*( 1) C 5 - H 10 0.49 0.42 0.068 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H13) 1. BD ( 1) C 1 - C 2 0.99548 -0.57985 106(v),47(v),103(g),100(g) 104(g) 2. BD ( 1) C 1 - H 17 0.99507 -0.48420 103(v) 3. BD ( 1) C 1 - H 18 0.99544 -0.48355 105(v),36(v) 4. BD ( 1) C 1 - H 19 0.99535 -0.48362 104(v) 5. BD ( 1) C 2 - C 3 0.99045 -0.57359 109(v),100(v),26(v),106(g) 56(v),107(g),25(v),108(g) 6. BD ( 1) C 2 - H 15 0.99086 -0.47479 102(v),107(v),46(v),27(v) 7. BD ( 1) C 2 - H 16 0.99071 -0.47558 101(v),108(v),27(v),48(v) 8. BD ( 1) C 3 - C 4 0.99301 -0.59925 99(v),111(v),37(v),103(g) 107(g),66(v),108(g),109(g) 9. BD ( 1) C 3 - H 13 0.97099 -0.46845 25(v),104(v),36(v) 10. BD ( 1) C 3 - H 14 0.98570 -0.47530 110(v),25(v),105(v),36(v) 11. BD ( 1) C 4 - C 5 0.99341 -0.59914 114(v),103(v),76(v),111(g) 113(g),112(g),46(v),106(g) 12. BD ( 1) C 4 - H 12 0.99281 -0.49055 108(v),113(v),46(v),66(v) 13. BD ( 1) C 5 - C 6 0.99345 -0.57819 106(v),56(v),109(g),112(g) 25(v),113(g) 14. BD ( 1) C 5 - H 10 0.97095 -0.46957 25(v),115(v) 15. BD ( 1) C 5 - H 11 0.98530 -0.47613 25(v),116(v),110(v),77(v) 16. BD ( 1) C 6 - H 7 0.99553 -0.48491 109(v) 17. BD ( 1) C 6 - H 8 0.99577 -0.48332 112(v),66(v) 18. BD ( 1) C 6 - H 9 0.99559 -0.48401 113(v),68(v) 19. CR ( 1) C 1 0.99973 -10.04157 37(v) 20. CR ( 1) C 2 0.99968 -10.04333 28(v) 21. CR ( 1) C 3 0.99965 -10.04183 57(v),38(v),40(v) 22. CR ( 1) C 4 0.99963 -10.04076 68(v),47(v),49(v) 23. CR ( 1) C 5 0.99966 -10.04635 78(v),57(v) 24. CR ( 1) C 6 0.99973 -10.04284 25. LP*( 1) C 4 0.06607 0.02825 26. RY*( 1) C 1 0.00100 0.93816 27. RY*( 2) C 1 0.00065 1.01924 28. RY*( 3) C 1 0.00013 0.64963 29. RY*( 4) C 1 0.00006 1.51855 30. RY*( 5) C 1 0.00000 3.96189 31. RY*( 6) C 1 0.00000 2.01479 32. RY*( 7) C 1 0.00000 1.72120 33. RY*( 8) C 1 0.00000 1.94008 34. RY*( 9) C 1 0.00001 1.88749 35. RY*( 10) C 1 0.00000 2.06255 36. RY*( 1) C 2 0.00135 1.05950 37. RY*( 2) C 2 0.00108 0.92577 38. RY*( 3) C 2 0.00049 0.97101 39. RY*( 4) C 2 0.00013 1.86981 40. RY*( 5) C 2 0.00009 1.24864 41. RY*( 6) C 2 0.00005 2.07906 42. RY*( 7) C 2 0.00003 2.21998 43. RY*( 8) C 2 0.00000 1.94842 44. RY*( 9) C 2 0.00000 3.93738 45. RY*( 10) C 2 0.00000 2.04057 46. RY*( 1) C 3 0.00156 0.93255 47. RY*( 2) C 3 0.00112 0.94159 48. RY*( 3) C 3 0.00065 1.03832 49. RY*( 4) C 3 0.00017 1.26931 50. RY*( 5) C 3 0.00005 2.16880 51. RY*( 6) C 3 0.00002 1.94085 52. RY*( 7) C 3 0.00002 2.18809 53. RY*( 8) C 3 0.00000 1.96500 54. RY*( 9) C 3 0.00000 4.00964 55. RY*( 10) C 3 0.00000 2.04079 56. RY*( 1) C 4 0.00135 1.15118 57. RY*( 2) C 4 0.00097 0.94234 58. RY*( 3) C 4 0.00015 1.11702 59. RY*( 4) C 4 0.00012 1.98314 60. RY*( 5) C 4 0.00008 1.34089 61. RY*( 6) C 4 0.00003 2.19219 62. RY*( 7) C 4 0.00000 4.05408 63. RY*( 8) C 4 0.00001 1.99613 64. RY*( 9) C 4 0.00001 1.58120 65. RY*( 10) C 4 0.00000 2.03388 66. RY*( 1) C 5 0.00143 0.92632 67. RY*( 2) C 5 0.00064 1.07928 68. RY*( 3) C 5 0.00054 0.86712 69. RY*( 4) C 5 0.00014 1.41004 70. RY*( 5) C 5 0.00003 2.01413 71. RY*( 6) C 5 0.00003 2.16328 72. RY*( 7) C 5 0.00000 2.09607 73. RY*( 8) C 5 0.00000 1.97832 74. RY*( 9) C 5 0.00000 3.70198 75. RY*( 10) C 5 0.00000 2.04492 76. RY*( 1) C 6 0.00106 0.92150 77. RY*( 2) C 6 0.00065 0.99527 78. RY*( 3) C 6 0.00014 0.65283 79. RY*( 4) C 6 0.00006 1.49938 80. RY*( 5) C 6 0.00000 3.98699 81. RY*( 6) C 6 0.00000 2.16854 82. RY*( 7) C 6 0.00000 1.76646 83. RY*( 8) C 6 0.00000 1.92451 84. RY*( 9) C 6 0.00000 1.71386 85. RY*( 10) C 6 0.00000 2.04949 86. RY*( 1) H 7 0.00041 0.64913 87. RY*( 1) H 8 0.00048 0.65567 88. RY*( 1) H 9 0.00053 0.66370 89. RY*( 1) H 10 0.00050 0.66613 90. RY*( 1) H 11 0.00070 0.67070 91. RY*( 1) H 12 0.00064 0.64020 92. RY*( 1) H 13 0.00058 0.67830 93. RY*( 1) H 14 0.00077 0.68016 94. RY*( 1) H 15 0.00076 0.66248 95. RY*( 1) H 16 0.00081 0.67199 96. RY*( 1) H 17 0.00041 0.65049 97. RY*( 1) H 18 0.00054 0.66280 98. RY*( 1) H 19 0.00055 0.66340 99. BD*( 1) C 1 - C 2 0.00327 0.40353 100. BD*( 1) C 1 - H 17 0.00246 0.46343 101. BD*( 1) C 1 - H 18 0.00402 0.45749 102. BD*( 1) C 1 - H 19 0.00405 0.45715 103. BD*( 1) C 2 - C 3 0.00653 0.39884 104. BD*( 1) C 2 - H 15 0.00674 0.46359 105. BD*( 1) C 2 - H 16 0.00697 0.45866 106. BD*( 1) C 3 - C 4 0.00505 0.47487 107. BD*( 1) C 3 - H 13 0.00487 0.44352 108. BD*( 1) C 3 - H 14 0.00680 0.45049 109. BD*( 1) C 4 - C 5 0.00577 0.46987 110. BD*( 1) C 4 - H 12 0.00659 0.49149 111. BD*( 1) C 5 - C 6 0.00296 0.39659 112. BD*( 1) C 5 - H 10 0.00419 0.44816 113. BD*( 1) C 5 - H 11 0.00619 0.45471 114. BD*( 1) C 6 - H 7 0.00249 0.46381 115. BD*( 1) C 6 - H 8 0.00350 0.46267 116. BD*( 1) C 6 - H 9 0.00366 0.45813 ------------------------------- Total Lewis 23.82396 ( 99.2665%) Valence non-Lewis 0.15221 ( 0.6342%) Rydberg non-Lewis 0.02383 ( 0.0993%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.50000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\UB3LYP\6-31G(d)\C6H13(2)\BESSELMAN\08-Sep-2024 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\ \C6H13 3-hexyl radical\\0,2\C\C,1,1.531343986\C,2,1.537602713,1,113.18 67104\C,3,1.495085809,2,113.9124832,1,-178.9052084,0\C,4,1.495447948,3 ,122.1921874,2,-163.4688578,0\C,5,1.535005645,4,113.6750928,3,164.6611 884,0\H,6,1.095728111,5,111.3185441,4,178.8730493,0\H,6,1.095883509,5, 111.0068797,4,-60.71561839,0\H,6,1.096767009,5,110.9599116,4,58.915298 2,0\H,5,1.107874187,4,110.1974988,3,-73.17710344,0\H,5,1.101188081,4,1 09.5703706,3,41.50164763,0\H,4,1.090578996,3,117.9613735,2,32.56223427 ,0\H,3,1.108896239,2,108.3228786,1,-55.74036726,0\H,3,1.10202816,2,109 .4942719,1,57.86378205,0\H,2,1.098154518,1,109.7625482,3,122.035417,0\ H,2,1.099114293,1,109.5335503,3,-121.8207268,0\H,1,1.095960027,2,111.4 019199,3,179.8547245,0\H,1,1.097097819,2,111.2073696,3,-60.05807709,0\ H,1,1.097147205,2,111.2116339,3,59.7073889,0\\Version=ES64L-G16RevC.01 \State=2-A\HF=-236.4189861\S2=0.753918\S2-1=0.\S2A=0.750011\RMSD=2.935 e-09\Dipole=0.0494329,-0.0447548,-0.027446\Quadrupole=0.241344,0.14248 79,-0.383832,0.2605026,0.1059264,-0.2220977\PG=C01 [X(C6H13)]\\@ The archive entry for this job was punched. A BIRD IN THE HAND IS SAFER THAN ONE OVERHEAD. -- NEWTON'S SEVENTH LAW Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 45.2 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Sep 8 08:51:02 2024.