Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/611654/Gau-7184.inp" -scrdir="/scratch/webmo-13362/611654/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 7185. 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 25-May-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=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=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ---------------------------- C6H13(+1) tertiary cation C1 ---------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 C 7 B7 2 A6 1 D5 0 C 8 B8 7 A7 2 D6 0 H 9 B9 8 A8 7 D7 0 H 9 B10 8 A9 7 D8 0 H 9 B11 8 A10 7 D9 0 H 8 B12 7 A11 2 D10 0 H 8 B13 7 A12 2 D11 0 H 7 B14 8 A13 9 D12 0 H 7 B15 8 A14 9 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 1.46742 B2 1.46926 B3 1.09146 B4 1.10697 B5 1.0986 B6 1.46725 B7 1.53313 B8 1.53319 B9 1.09317 B10 1.09558 B11 1.09565 B12 1.09657 B13 1.0977 B14 1.10383 B15 1.11531 B16 1.10203 B17 1.10335 B18 1.09044 A1 119.35546 A2 114.28737 A3 106.37603 A4 111.03592 A5 121.1538 A6 120.4069 A7 111.49154 A8 110.15966 A9 111.45174 A10 111.48167 A11 109.97265 A12 109.05645 A13 112.51037 A14 110.42417 A15 109.13814 A16 108.74916 A17 114.18176 D1 171.55077 D2 -68.56271 D3 44.31377 D4 179.66077 D5 11.97914 D6 -178.54948 D7 -179.14618 D8 -59.67021 D9 61.30125 D10 -56.70682 D11 60.18654 D12 52.13522 D13 -60.04309 D14 124.65847 D15 -123.08268 D16 0.16164 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 1.467425 3 6 0 1.280604 0.000000 2.187697 4 1 0 1.189478 0.146177 3.265477 5 1 0 1.742919 -0.988591 2.002373 6 1 0 1.983985 0.716318 1.741538 7 6 0 -1.255621 0.007434 2.226486 8 6 0 -2.590441 -0.259108 1.521010 9 6 0 -3.769557 -0.167531 2.496704 10 1 0 -4.707337 -0.375800 1.974969 11 1 0 -3.673154 -0.894100 3.311012 12 1 0 -3.848188 0.832076 2.938346 13 1 0 -2.731774 0.457970 0.703514 14 1 0 -2.562759 -1.258252 1.067265 15 1 0 -1.118503 -0.621620 3.123103 16 1 0 -1.250145 1.027968 2.676362 17 1 0 -0.592069 -0.856382 -0.361297 18 1 0 -0.570302 0.875419 -0.354644 19 1 0 0.994751 -0.002806 -0.446680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467425 0.000000 3 C 2.534949 1.469265 0.000000 4 H 3.478443 2.160837 1.091458 0.000000 5 H 2.832768 2.073945 1.106975 1.785897 0.000000 6 H 2.735373 2.127075 1.098597 1.810715 1.741512 7 C 2.556146 1.467247 2.536533 2.660313 3.167576 8 C 3.015127 2.603918 3.936571 4.182727 4.420618 9 C 4.524507 3.911144 5.062379 5.028067 5.595168 10 H 5.118667 4.749511 6.003492 6.058903 6.479357 11 H 5.025363 4.205983 5.157613 4.972871 5.572730 12 H 4.912716 4.202917 5.249794 5.094659 5.954104 13 H 2.857841 2.873306 4.302524 4.694367 4.878776 14 H 3.047947 2.882890 4.196427 4.569884 4.414295 15 H 3.375090 2.092542 2.648983 2.436506 3.094905 16 H 3.127698 2.020176 2.774924 2.660145 3.671404 17 H 1.102031 2.104320 3.276838 4.163235 3.325145 18 H 1.103347 2.100366 3.264308 4.090708 3.792236 19 H 1.090441 2.157159 2.649842 3.720245 2.743973 6 7 8 9 10 6 H 0.000000 7 C 3.351528 0.000000 8 C 4.682463 1.533129 0.000000 9 C 5.869814 2.534463 1.533194 0.000000 10 H 6.783879 3.482021 2.168167 1.093168 0.000000 11 H 6.087686 2.798826 2.186228 1.095579 1.767252 12 H 5.954829 2.812149 2.186654 1.095648 1.767823 13 H 4.835558 2.168283 1.096574 2.164203 2.492914 14 H 5.002644 2.157397 1.097697 2.165487 2.490355 15 H 3.650237 1.103826 2.205611 2.761641 3.776026 16 H 3.380920 1.115306 2.188103 2.794447 3.796669 17 H 3.678500 2.807687 2.809503 4.328871 4.756525 18 H 3.308123 2.808077 2.980971 4.410575 4.909960 19 H 2.506796 3.494296 4.097694 5.602614 6.206233 11 12 13 14 15 11 H 0.000000 12 H 1.774599 0.000000 13 H 3.084370 2.526027 0.000000 14 H 2.529819 3.085895 1.762470 0.000000 15 H 2.576005 3.098153 3.102027 2.591842 0.000000 16 H 3.157230 2.618556 2.532242 3.088519 1.714074 17 H 4.793784 4.933645 2.727578 2.466963 3.531755 18 H 5.118196 4.646526 2.442524 3.247193 3.825752 19 H 6.058382 5.967369 3.927118 4.064978 4.194297 16 17 18 19 16 H 0.000000 17 H 3.634723 0.000000 18 H 3.110057 1.731951 0.000000 19 H 3.981890 1.803852 1.796981 0.000000 Stoichiometry C6H13(1+) 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 1.405088 1.393267 0.036611 2 6 0 1.101894 -0.042412 0.021292 3 6 0 2.204780 -1.010800 -0.046576 4 1 0 1.899449 -2.049414 0.092474 5 1 0 2.651499 -0.904970 -1.053867 6 1 0 3.015959 -0.733415 0.640418 7 6 0 -0.281901 -0.526647 0.079965 8 6 0 -1.452552 0.443744 -0.115998 9 6 0 -2.802630 -0.269869 0.020853 10 1 0 -3.620604 0.437837 -0.137534 11 1 0 -2.908589 -1.071923 -0.717913 12 1 0 -2.926798 -0.705698 1.018390 13 1 0 -1.390268 1.258358 0.615439 14 1 0 -1.375662 0.901896 -1.110545 15 1 0 -0.360783 -1.419558 -0.564178 16 1 0 -0.324641 -0.988268 1.094355 17 1 0 0.863386 1.885742 -0.787100 18 1 0 0.959411 1.840217 0.941588 19 1 0 2.469560 1.625504 -0.008407 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9447759 1.7586049 1.4692354 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 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 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 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 **** 8 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 **** 9 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 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 24 alpha electrons 24 beta electrons nuclear repulsion energy 243.8380963657 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= 3.07D-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. 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(RB3LYP) = -236.186769495 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 1-A. Alpha occ. eigenvalues -- -10.50395 -10.39791 -10.39477 -10.39467 -10.35378 Alpha occ. eigenvalues -- -10.31369 -1.05858 -0.95490 -0.92092 -0.87387 Alpha occ. eigenvalues -- -0.76972 -0.73930 -0.67340 -0.67285 -0.64834 Alpha occ. eigenvalues -- -0.61983 -0.59843 -0.58576 -0.58098 -0.56385 Alpha occ. eigenvalues -- -0.55726 -0.51222 -0.49767 -0.49152 Alpha virt. eigenvalues -- -0.30882 -0.09600 -0.05907 -0.05330 -0.05028 Alpha virt. eigenvalues -- -0.03989 -0.03491 -0.02331 -0.01118 0.00362 Alpha virt. eigenvalues -- 0.02130 0.03276 0.04612 0.05061 0.05955 Alpha virt. eigenvalues -- 0.07460 0.09587 0.12342 0.13381 0.30356 Alpha virt. eigenvalues -- 0.31513 0.33593 0.34189 0.37977 0.38542 Alpha virt. eigenvalues -- 0.40488 0.42908 0.46902 0.47345 0.50177 Alpha virt. eigenvalues -- 0.51884 0.52292 0.55879 0.57845 0.59898 Alpha virt. eigenvalues -- 0.63028 0.65087 0.67555 0.69657 0.71848 Alpha virt. eigenvalues -- 0.72203 0.73647 0.74446 0.75375 0.76259 Alpha virt. eigenvalues -- 0.76891 0.77931 0.81370 0.83649 0.85642 Alpha virt. eigenvalues -- 0.87461 0.95501 1.15323 1.16833 1.17582 Alpha virt. eigenvalues -- 1.22361 1.26549 1.36746 1.45822 1.51864 Alpha virt. eigenvalues -- 1.58611 1.62491 1.65857 1.69943 1.72962 Alpha virt. eigenvalues -- 1.76660 1.79667 1.82232 1.85136 1.87250 Alpha virt. eigenvalues -- 1.91355 1.95158 1.99105 2.03865 2.09698 Alpha virt. eigenvalues -- 2.12299 2.13757 2.15525 2.22362 2.22999 Alpha virt. eigenvalues -- 2.24382 2.36714 2.41194 2.46088 2.62186 Alpha virt. eigenvalues -- 2.68032 3.86979 4.01291 4.06076 4.11291 Alpha virt. eigenvalues -- 4.19430 4.36488 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.50395 -10.39791 -10.39477 -10.39467 -10.35378 1 1 C 1S 0.00142 -0.00100 -0.03827 0.99214 0.00003 2 2S -0.00011 -0.00021 -0.00219 0.05051 -0.00025 3 2PX -0.00001 0.00007 -0.00003 -0.00032 0.00010 4 2PY 0.00032 0.00006 0.00007 -0.00033 -0.00003 5 2PZ 0.00001 -0.00001 0.00001 0.00003 -0.00000 6 3S 0.00333 0.00035 0.00175 -0.01856 0.00203 7 3PX -0.00000 0.00047 -0.00050 0.00118 -0.00076 8 3PY -0.00183 -0.00020 -0.00052 0.00165 -0.00036 9 3PZ -0.00005 -0.00003 -0.00006 -0.00008 0.00005 10 4XX -0.00014 -0.00000 0.00036 -0.00918 -0.00014 11 4YY -0.00049 0.00004 0.00037 -0.00923 -0.00008 12 4ZZ -0.00004 -0.00009 0.00022 -0.00925 -0.00009 13 4XY -0.00007 -0.00008 0.00004 0.00002 0.00002 14 4XZ 0.00000 -0.00002 -0.00001 -0.00000 0.00002 15 4YZ -0.00001 0.00000 0.00001 -0.00000 0.00000 16 2 C 1S 0.99298 -0.00173 -0.00157 -0.00173 0.00003 17 2S 0.04867 -0.00034 -0.00019 -0.00025 0.00010 18 2PX 0.00008 0.00030 -0.00023 -0.00011 0.00008 19 2PY 0.00001 0.00006 0.00023 -0.00029 -0.00001 20 2PZ 0.00002 0.00002 -0.00001 -0.00000 -0.00000 21 3S -0.01619 0.00545 0.00364 0.00450 -0.00186 22 3PX 0.00039 -0.00439 0.00284 0.00085 0.00035 23 3PY 0.00017 -0.00056 -0.00247 0.00362 -0.00076 24 3PZ -0.00002 0.00015 -0.00015 0.00003 0.00003 25 4XX -0.00888 -0.00044 -0.00031 -0.00018 -0.00001 26 4YY -0.00882 -0.00018 -0.00028 -0.00047 0.00003 27 4ZZ -0.00917 -0.00014 -0.00009 -0.00011 0.00001 28 4XY 0.00001 -0.00013 0.00018 -0.00010 0.00003 29 4XZ -0.00004 0.00001 0.00002 0.00001 0.00000 30 4YZ 0.00001 0.00001 -0.00000 0.00000 -0.00003 31 3 C 1S 0.00141 -0.00122 0.99213 0.03818 -0.00001 32 2S -0.00010 -0.00031 0.05045 0.00173 -0.00009 33 2PX 0.00027 0.00003 -0.00019 -0.00002 0.00002 34 2PY -0.00014 -0.00000 0.00038 -0.00009 0.00001 35 2PZ -0.00006 0.00002 -0.00012 0.00000 -0.00002 36 3S 0.00335 0.00157 -0.01820 0.00020 0.00023 37 3PX -0.00168 -0.00012 0.00104 -0.00040 -0.00021 38 3PY 0.00072 0.00078 -0.00156 0.00010 0.00011 39 3PZ 0.00036 -0.00007 0.00030 -0.00002 0.00005 40 4XX -0.00031 -0.00003 -0.00925 -0.00031 0.00001 41 4YY -0.00028 0.00004 -0.00921 -0.00041 -0.00001 42 4ZZ -0.00005 -0.00011 -0.00926 -0.00045 -0.00004 43 4XY 0.00021 -0.00002 0.00002 -0.00001 -0.00002 44 4XZ 0.00002 -0.00001 0.00002 -0.00001 -0.00000 45 4YZ -0.00002 0.00001 -0.00000 0.00000 -0.00000 46 4 H 1S -0.00010 -0.00002 -0.00003 -0.00002 -0.00005 47 2S -0.00037 0.00012 0.00237 0.00012 0.00010 48 5 H 1S -0.00013 -0.00003 0.00006 -0.00006 -0.00001 49 2S 0.00060 -0.00025 0.00285 0.00006 0.00002 50 6 H 1S -0.00010 -0.00004 0.00002 -0.00006 -0.00000 51 2S 0.00024 -0.00012 0.00265 0.00012 -0.00001 52 7 C 1S 0.00147 0.99301 0.00109 0.00098 -0.00252 53 2S -0.00018 0.05066 -0.00016 -0.00012 -0.00047 54 2PX -0.00029 0.00052 -0.00010 -0.00004 0.00011 55 2PY -0.00020 -0.00007 0.00005 -0.00008 -0.00014 56 2PZ 0.00008 0.00017 0.00000 -0.00002 0.00003 57 3S 0.00411 -0.02183 0.00088 0.00038 0.00616 58 3PX 0.00186 -0.00153 0.00068 0.00093 -0.00200 59 3PY 0.00143 -0.00129 0.00027 -0.00051 0.00215 60 3PZ -0.00051 -0.00035 0.00004 0.00016 -0.00039 61 4XX -0.00040 -0.00901 -0.00002 0.00006 -0.00030 62 4YY -0.00016 -0.00906 -0.00001 -0.00007 -0.00026 63 4ZZ -0.00009 -0.00896 -0.00010 -0.00010 -0.00012 64 4XY -0.00011 0.00002 0.00007 0.00001 0.00021 65 4XZ 0.00002 0.00000 -0.00001 -0.00002 -0.00003 66 4YZ 0.00000 0.00005 0.00000 0.00001 0.00003 67 8 C 1S 0.00001 0.00225 -0.00001 -0.00015 0.99306 68 2S 0.00004 -0.00023 -0.00006 -0.00018 0.05023 69 2PX -0.00004 -0.00004 -0.00002 -0.00011 0.00030 70 2PY 0.00001 0.00010 -0.00001 -0.00007 -0.00016 71 2PZ 0.00001 -0.00003 -0.00001 0.00001 0.00004 72 3S -0.00089 0.00475 0.00018 0.00127 -0.02066 73 3PX -0.00029 0.00199 0.00028 0.00094 -0.00053 74 3PY 0.00021 -0.00140 0.00002 0.00031 0.00150 75 3PZ -0.00001 0.00051 0.00006 -0.00006 -0.00032 76 4XX 0.00000 -0.00025 -0.00000 -0.00014 -0.00899 77 4YY 0.00005 -0.00030 -0.00001 -0.00010 -0.00890 78 4ZZ -0.00000 -0.00012 -0.00003 -0.00009 -0.00879 79 4XY 0.00001 0.00011 -0.00002 -0.00005 0.00002 80 4XZ 0.00001 -0.00001 0.00000 0.00002 -0.00001 81 4YZ -0.00002 0.00004 0.00000 0.00001 0.00003 82 9 C 1S -0.00003 -0.00005 -0.00002 -0.00003 0.00250 83 2S -0.00010 -0.00012 -0.00004 -0.00011 -0.00017 84 2PX -0.00001 -0.00008 -0.00002 -0.00002 -0.00002 85 2PY 0.00002 0.00002 0.00001 -0.00000 -0.00007 86 2PZ -0.00001 -0.00000 0.00000 0.00001 0.00001 87 3S 0.00055 0.00022 0.00025 0.00063 0.00489 88 3PX 0.00030 -0.00007 0.00017 0.00036 0.00196 89 3PY -0.00020 -0.00011 -0.00003 0.00013 0.00100 90 3PZ 0.00008 -0.00005 -0.00003 -0.00010 -0.00018 91 4XX -0.00000 -0.00004 -0.00000 0.00001 -0.00032 92 4YY -0.00005 0.00001 -0.00001 -0.00003 -0.00023 93 4ZZ -0.00003 -0.00008 -0.00002 -0.00004 -0.00010 94 4XY -0.00000 -0.00003 0.00001 0.00002 -0.00014 95 4XZ -0.00000 -0.00000 -0.00001 -0.00001 0.00003 96 4YZ 0.00001 -0.00002 0.00000 -0.00000 0.00003 97 10 H 1S 0.00000 -0.00004 -0.00000 -0.00003 -0.00015 98 2S 0.00010 0.00019 0.00007 0.00006 -0.00022 99 11 H 1S -0.00004 0.00002 -0.00002 -0.00004 -0.00018 100 2S -0.00008 -0.00029 -0.00003 -0.00002 0.00002 101 12 H 1S -0.00003 0.00002 -0.00002 -0.00003 -0.00018 102 2S -0.00017 -0.00021 0.00000 0.00007 0.00000 103 13 H 1S 0.00006 -0.00022 -0.00003 -0.00010 0.00011 104 2S -0.00010 0.00003 -0.00004 -0.00034 0.00290 105 14 H 1S 0.00001 -0.00019 -0.00001 -0.00004 0.00010 106 2S 0.00004 0.00018 0.00000 -0.00054 0.00291 107 15 H 1S -0.00008 0.00010 -0.00008 -0.00001 -0.00016 108 2S 0.00022 0.00271 0.00009 -0.00002 0.00002 109 16 H 1S -0.00011 0.00020 -0.00007 0.00001 -0.00020 110 2S 0.00074 0.00302 -0.00008 -0.00022 0.00009 111 17 H 1S -0.00014 0.00003 -0.00000 0.00007 -0.00011 112 2S 0.00038 -0.00012 -0.00028 0.00282 -0.00039 113 18 H 1S -0.00014 -0.00004 0.00000 0.00007 -0.00007 114 2S 0.00042 0.00008 -0.00019 0.00289 -0.00059 115 19 H 1S -0.00008 -0.00004 -0.00007 -0.00005 -0.00001 116 2S -0.00026 -0.00009 0.00015 0.00229 0.00018 6 7 8 9 10 O O O O O Eigenvalues -- -10.31369 -1.05858 -0.95490 -0.92092 -0.87387 1 1 C 1S -0.00001 -0.08678 0.05822 -0.15142 -0.03368 2 2S -0.00009 0.16266 -0.11155 0.29082 0.06573 3 2PX 0.00006 -0.01960 -0.01564 -0.02994 0.02654 4 2PY 0.00000 -0.06821 0.02607 -0.00531 0.01227 5 2PZ -0.00000 0.00006 0.00072 0.00273 -0.00281 6 3S 0.00054 0.12757 -0.10042 0.29457 0.06773 7 3PX -0.00010 -0.00676 -0.00744 -0.01241 0.00848 8 3PY -0.00024 -0.00821 0.00197 -0.00323 -0.00035 9 3PZ 0.00003 0.00027 -0.00079 0.00054 0.00063 10 4XX -0.00003 -0.00146 0.00085 0.00154 0.00113 11 4YY -0.00000 0.00688 -0.00150 -0.00426 -0.00223 12 4ZZ -0.00004 -0.00248 0.00099 0.00147 0.00015 13 4XY -0.00003 0.00244 0.00192 0.00003 -0.00357 14 4XZ 0.00000 -0.00003 0.00014 -0.00002 -0.00000 15 4YZ 0.00000 0.00009 -0.00013 -0.00011 0.00020 16 2 C 1S -0.00002 -0.15595 0.03319 0.00072 0.03592 17 2S -0.00012 0.31665 -0.07000 -0.00172 -0.07590 18 2PX 0.00003 -0.00517 -0.14414 -0.04006 0.16184 19 2PY 0.00000 -0.00190 -0.02805 0.21342 0.04063 20 2PZ -0.00000 0.00106 0.00688 0.00680 -0.01318 21 3S 0.00102 0.21061 -0.05004 0.00401 -0.07260 22 3PX -0.00133 -0.00094 -0.02230 -0.01598 0.03010 23 3PY -0.00045 -0.00190 -0.01211 0.02981 0.01059 24 3PZ 0.00004 0.00054 0.00200 0.00237 -0.00531 25 4XX 0.00004 0.00128 0.00730 -0.00863 -0.00256 26 4YY -0.00006 0.00057 -0.00614 0.00894 0.00618 27 4ZZ -0.00006 -0.01559 0.00309 -0.00005 0.00303 28 4XY 0.00003 0.00049 0.00659 0.00993 -0.00852 29 4XZ 0.00000 -0.00125 -0.00006 0.00089 0.00073 30 4YZ -0.00000 0.00027 -0.00070 -0.00018 0.00077 31 3 C 1S -0.00000 -0.08630 0.08036 0.12692 -0.07269 32 2S -0.00004 0.16173 -0.15263 -0.24483 0.14014 33 2PX 0.00001 -0.05152 0.00454 0.01938 0.04366 34 2PY -0.00001 0.04867 -0.03465 0.00378 0.01002 35 2PZ 0.00000 0.00002 0.00377 0.00687 -0.00843 36 3S 0.00034 0.12515 -0.14992 -0.24044 0.15662 37 3PX 0.00002 -0.00346 -0.00031 0.00746 0.01238 38 3PY 0.00038 0.00977 -0.01295 0.00490 0.01134 39 3PZ -0.00002 -0.00350 0.00209 0.00332 -0.00230 40 4XX -0.00003 0.00300 0.00156 -0.00082 -0.00437 41 4YY 0.00002 0.00214 -0.00150 0.00233 0.00055 42 4ZZ -0.00002 -0.00243 -0.00009 -0.00041 0.00253 43 4XY -0.00002 -0.00544 0.00076 -0.00296 0.00342 44 4XZ 0.00000 -0.00020 -0.00039 -0.00004 0.00092 45 4YZ 0.00001 -0.00003 0.00006 0.00087 -0.00016 46 4 H 1S -0.00001 0.03827 -0.03790 -0.08554 0.04034 47 2S 0.00019 0.00358 -0.00416 -0.01243 0.00860 48 5 H 1S -0.00001 0.04261 -0.05208 -0.08176 0.06153 49 2S -0.00004 -0.00112 -0.00642 -0.01371 0.01450 50 6 H 1S -0.00002 0.03968 -0.05116 -0.07492 0.06222 51 2S -0.00005 0.00064 -0.00656 -0.01181 0.01363 52 7 C 1S 0.00000 -0.09799 -0.11958 0.02389 0.08973 53 2S -0.00012 0.18421 0.22936 -0.04511 -0.17661 54 2PX 0.00016 0.06492 -0.04794 -0.01917 -0.11352 55 2PY 0.00005 0.02074 0.01672 0.04139 0.03737 56 2PZ -0.00001 0.00172 0.00302 -0.00110 -0.01839 57 3S -0.00056 0.13880 0.20667 -0.05283 -0.17895 58 3PX -0.00144 0.01341 -0.00953 -0.01969 -0.03545 59 3PY -0.00060 -0.00532 0.00123 0.01724 0.01962 60 3PZ 0.00008 0.00606 0.00322 -0.00139 -0.00858 61 4XX -0.00007 0.00568 -0.00316 -0.00101 0.00462 62 4YY -0.00003 -0.00225 0.00080 0.00225 0.00292 63 4ZZ -0.00006 -0.00275 -0.00054 -0.00092 -0.00183 64 4XY -0.00004 0.00319 -0.00526 0.00250 -0.00679 65 4XZ 0.00001 0.00027 0.00152 0.00017 0.00014 66 4YZ -0.00001 -0.00008 -0.00040 -0.00067 -0.00086 67 8 C 1S -0.00273 -0.03615 -0.12117 -0.00679 -0.09211 68 2S -0.00031 0.06686 0.22994 0.01490 0.17969 69 2PX 0.00016 0.02761 0.02074 0.00244 -0.09286 70 2PY 0.00012 -0.01553 -0.04058 0.00981 0.00567 71 2PZ -0.00002 0.00395 0.00850 -0.00009 -0.00271 72 3S 0.00410 0.04826 0.18355 -0.00292 0.15598 73 3PX -0.00203 0.00721 0.00876 0.00587 -0.01647 74 3PY -0.00084 -0.00297 -0.00141 0.00820 0.00667 75 3PZ 0.00018 -0.00076 0.00060 -0.00122 -0.00068 76 4XX -0.00034 0.00251 0.00102 -0.00003 -0.00203 77 4YY -0.00020 0.00042 0.00027 -0.00068 -0.00182 78 4ZZ -0.00006 -0.00131 -0.00222 0.00050 0.00063 79 4XY -0.00014 -0.00313 -0.00256 0.00127 0.00971 80 4XZ 0.00003 0.00064 0.00051 -0.00005 -0.00210 81 4YZ 0.00003 -0.00042 -0.00061 0.00034 0.00076 82 9 C 1S 0.99292 -0.01050 -0.06865 -0.00136 -0.12511 83 2S 0.05004 0.01950 0.12848 0.00184 0.23772 84 2PX 0.00026 0.01073 0.04613 0.00096 0.03130 85 2PY 0.00002 0.00275 0.01577 0.00208 0.02345 86 2PZ -0.00000 -0.00047 -0.00287 -0.00017 -0.00467 87 3S -0.01715 0.01213 0.10255 0.01020 0.21756 88 3PX -0.00119 0.00162 0.00923 0.00198 0.00814 89 3PY -0.00022 0.00109 0.00295 0.00288 0.00278 90 3PZ 0.00004 0.00029 -0.00051 -0.00068 -0.00089 91 4XX -0.00919 0.00133 0.00457 0.00030 0.00128 92 4YY -0.00911 -0.00008 -0.00053 0.00010 0.00022 93 4ZZ -0.00909 -0.00043 -0.00165 -0.00011 -0.00092 94 4XY -0.00007 0.00088 0.00286 0.00041 0.00159 95 4XZ 0.00001 -0.00013 -0.00054 -0.00005 -0.00033 96 4YZ 0.00000 -0.00007 -0.00025 -0.00004 -0.00028 97 10 H 1S -0.00005 0.00357 0.03140 0.00086 0.07573 98 2S 0.00247 0.00007 0.00302 -0.00129 0.01458 99 11 H 1S -0.00001 0.00480 0.03506 0.00004 0.07231 100 2S 0.00278 0.00128 0.00560 -0.00050 0.01224 101 12 H 1S -0.00001 0.00475 0.03509 0.00023 0.07228 102 2S 0.00279 0.00089 0.00547 -0.00033 0.01283 103 13 H 1S -0.00015 0.01760 0.06355 0.00889 0.05984 104 2S 0.00003 0.00289 0.00597 0.00528 0.01331 105 14 H 1S -0.00014 0.01686 0.06344 0.00685 0.06011 106 2S 0.00005 0.00152 0.00639 0.00391 0.01354 107 15 H 1S -0.00006 0.04667 0.06937 -0.02796 -0.06395 108 2S -0.00031 0.00060 0.00983 -0.00625 -0.00869 109 16 H 1S -0.00004 0.05077 0.07340 -0.02263 -0.07181 110 2S -0.00028 -0.00151 0.01074 -0.00424 -0.01157 111 17 H 1S -0.00005 0.04167 -0.02825 0.10287 0.02229 112 2S 0.00005 0.00036 -0.00095 0.01647 0.00851 113 18 H 1S -0.00003 0.04220 -0.02912 0.10378 0.02051 114 2S -0.00005 0.00032 -0.00048 0.01793 0.00624 115 19 H 1S -0.00000 0.03793 -0.03989 0.08622 0.03535 116 2S 0.00006 0.00259 -0.00474 0.01255 0.01033 11 12 13 14 15 O O O O O Eigenvalues -- -0.76972 -0.73930 -0.67340 -0.67285 -0.64834 1 1 C 1S 0.01987 0.06180 0.00047 0.00722 0.01349 2 2S -0.03865 -0.12128 0.00281 -0.01429 -0.02436 3 2PX -0.00167 -0.04678 0.23443 -0.01540 -0.13880 4 2PY -0.07590 -0.20410 -0.11770 -0.04606 -0.18986 5 2PZ 0.00478 -0.01393 -0.00272 0.19745 -0.06535 6 3S -0.04818 -0.17404 -0.01815 -0.02133 -0.04702 7 3PX 0.00886 -0.01825 0.12174 -0.00851 -0.06140 8 3PY -0.01670 -0.06033 -0.04300 -0.01966 -0.07336 9 3PZ 0.00054 -0.00436 0.00020 0.08740 -0.03217 10 4XX -0.00371 -0.00811 0.00427 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-0.02006 0.06109 0.05324 14 4XZ 0.00316 -0.00214 -0.00133 0.00481 -0.00159 15 4YZ 0.00220 0.00095 0.00174 0.00191 0.00212 16 2 C 1S -0.33932 0.10970 -0.04371 -0.12971 -0.23987 17 2S 2.02314 -0.63570 0.26794 0.80616 1.53172 18 2PX 0.00058 -0.12083 0.01282 -0.15003 -0.00821 19 2PY 0.00992 0.06078 0.17657 -0.02878 -0.00041 20 2PZ -0.00075 0.00149 0.00125 -0.00226 0.00036 21 3S 1.07218 -0.50922 0.15055 0.64584 1.48261 22 3PX -0.02756 0.44710 -0.10871 0.48743 0.13345 23 3PY -0.07629 -0.09724 -0.54623 -0.03446 0.02665 24 3PZ -0.00329 -0.00922 0.00546 -0.00147 -0.00896 25 4XX -1.25296 0.46070 -0.33946 -0.45311 -1.16292 26 4YY -1.24779 0.42384 -0.03397 -0.70487 -1.15443 27 4ZZ -1.29373 0.42391 -0.17070 -0.49207 -0.91057 28 4XY 0.00069 0.14468 0.14284 0.12607 0.00601 29 4XZ 0.00051 -0.00280 0.01156 0.00130 0.01626 30 4YZ 0.00096 0.00113 -0.00554 -0.01287 -0.00950 31 3 C 1S -0.19367 0.26083 0.26463 0.20936 0.17096 32 2S 1.18993 -1.39383 -1.46119 -1.14675 -1.03931 33 2PX -0.07751 -0.00604 -0.04377 -0.06522 -0.09192 34 2PY 0.05491 0.01238 0.06621 0.04323 0.06948 35 2PZ 0.01264 -0.00531 0.00037 0.00083 0.00686 36 3S 0.56179 -1.53841 -1.58152 -1.51704 -1.17254 37 3PX 0.18131 0.01422 0.07392 0.10601 0.09887 38 3PY -0.05221 -0.12744 -0.06023 -0.10960 -0.08918 39 3PZ -0.05541 0.03157 0.01465 0.00313 -0.00336 40 4XX -0.66692 0.95689 1.01136 0.85743 0.78071 41 4YY -0.69371 0.94358 1.04799 0.82056 0.75270 42 4ZZ -0.75634 0.98761 0.99004 0.77459 0.61716 43 4XY -0.10913 0.01004 -0.06070 -0.08404 -0.11770 44 4XZ -0.01026 0.00346 -0.00157 -0.00008 -0.00885 45 4YZ 0.00778 -0.00101 0.00168 0.00547 0.00785 46 4 H 1S 0.07718 -0.04950 -0.05606 -0.03222 -0.03424 47 2S -0.14358 0.22627 0.27347 0.25905 0.18869 48 5 H 1S 0.06997 -0.04972 -0.03200 -0.02143 -0.00214 49 2S -0.25844 0.32175 0.27839 0.22258 0.12725 50 6 H 1S 0.07397 -0.05102 -0.03755 -0.02887 -0.01825 51 2S -0.21494 0.29665 0.27981 0.22063 0.15360 52 7 C 1S -0.17224 -0.16021 0.11310 -0.32833 0.12594 53 2S 1.03848 0.88556 -0.63541 1.60771 -0.73510 54 2PX 0.09266 -0.11977 0.03667 0.03198 0.09047 55 2PY 0.05293 0.00538 0.02983 -0.02097 0.02546 56 2PZ -0.01735 -0.00063 0.00522 -0.00663 -0.00592 57 3S 0.39495 0.77984 -0.60817 2.19316 -0.61348 58 3PX -0.16279 0.41589 -0.19625 -0.02787 -0.03062 59 3PY -0.13289 0.00909 0.02477 -0.00090 0.04883 60 3PZ 0.08377 0.00700 -0.04304 0.07377 0.00401 61 4XX -0.52052 -0.64805 0.43452 -1.19959 0.62822 62 4YY -0.64696 -0.54551 0.42851 -1.18330 0.46799 63 4ZZ -0.66754 -0.61074 0.43444 -1.21794 0.46314 64 4XY 0.04728 -0.10602 0.06747 0.06645 0.12234 65 4XZ -0.00571 0.01833 -0.00702 -0.01644 -0.02264 66 4YZ -0.01402 -0.01348 0.00587 0.00183 0.01329 67 8 C 1S -0.10157 -0.28863 0.11073 0.04550 0.20266 68 2S 0.60799 1.55604 -0.51837 -0.24948 -1.12272 69 2PX 0.03562 -0.02287 0.03045 0.07728 -0.06842 70 2PY -0.01825 -0.01880 0.02584 -0.02724 -0.03675 71 2PZ 0.00547 0.00229 -0.00737 0.00450 0.00475 72 3S 0.31326 1.27602 -0.50452 -0.39826 -1.34165 73 3PX -0.09388 0.06910 -0.11441 -0.19321 0.20665 74 3PY -0.01659 0.01389 -0.09197 0.11996 0.06389 75 3PZ -0.02224 0.00204 0.04191 -0.04107 -0.00628 76 4XX -0.32626 -0.98924 0.33641 0.15142 0.87020 77 4YY -0.36247 -1.02348 0.37311 0.21404 0.75610 78 4ZZ -0.40220 -1.12059 0.42083 0.16569 0.75787 79 4XY -0.03910 0.01373 -0.00232 -0.18111 0.11781 80 4XZ 0.00418 -0.00189 -0.00141 0.03189 -0.02504 81 4YZ -0.01019 -0.02175 0.00791 -0.00528 0.00572 82 9 C 1S -0.06490 -0.25215 0.14724 0.24646 -0.27696 83 2S 0.46803 1.46878 -0.84481 -1.36681 1.54612 84 2PX 0.02198 0.02005 -0.00365 0.03739 -0.07013 85 2PY 0.00475 0.02323 -0.00138 0.00136 -0.02882 86 2PZ -0.00104 -0.00450 -0.00124 0.00177 0.00750 87 3S 0.05940 0.96065 -0.69027 -1.29581 1.84848 88 3PX -0.10462 -0.07445 -0.00067 0.00647 0.16810 89 3PY 0.00065 -0.07965 -0.00295 0.07557 0.03147 90 3PZ 0.00531 0.01427 0.00003 -0.02008 -0.01755 91 4XX -0.24160 -0.88129 0.53007 0.93818 -1.14140 92 4YY -0.26080 -0.95065 0.55849 0.92350 -1.06479 93 4ZZ -0.26543 -0.97849 0.56593 0.94117 -1.02825 94 4XY 0.03394 0.07910 -0.02897 0.02658 -0.08411 95 4XZ -0.00576 -0.01607 0.00338 -0.00497 0.01563 96 4YZ -0.00165 -0.00560 -0.00000 0.00493 0.00845 97 10 H 1S 0.03698 0.08941 -0.04063 -0.04684 0.03845 98 2S -0.08829 -0.22976 0.14601 0.21807 -0.27156 99 11 H 1S 0.03448 0.07583 -0.03731 -0.05832 0.03036 100 2S -0.03710 -0.25899 0.14005 0.31639 -0.31507 101 12 H 1S 0.03100 0.07742 -0.03834 -0.05857 0.02970 102 2S -0.03667 -0.26092 0.13893 0.32334 -0.29734 103 13 H 1S 0.04448 0.08473 -0.03205 -0.00231 -0.03190 104 2S -0.06162 -0.32312 0.18303 0.02376 0.22280 105 14 H 1S 0.04362 0.08580 -0.03418 0.00747 -0.01960 106 2S -0.08430 -0.31834 0.21999 -0.01066 0.20682 107 15 H 1S 0.06880 0.03854 -0.03855 0.03136 -0.02416 108 2S -0.19298 -0.12885 0.09248 -0.39359 0.15004 109 16 H 1S 0.05554 0.03559 -0.02928 0.02705 -0.01135 110 2S -0.25290 -0.12677 0.12571 -0.46204 0.09398 111 17 H 1S 0.06827 0.01841 0.05726 -0.02089 -0.00412 112 2S -0.22928 -0.01169 -0.47052 0.17569 0.06921 113 18 H 1S 0.07270 0.01703 0.05703 -0.00796 -0.00242 114 2S -0.25128 0.01076 -0.46951 0.15518 0.06618 115 19 H 1S 0.08414 0.00218 0.06625 -0.04235 -0.03405 116 2S -0.16876 -0.08608 -0.35487 0.19947 0.18307 116 V Eigenvalues -- 4.36488 1 1 C 1S 0.12281 2 2S -0.63376 3 2PX -0.01869 4 2PY -0.07069 5 2PZ -0.00029 6 3S -1.18016 7 3PX 0.17200 8 3PY 0.14521 9 3PZ -0.01209 10 4XX 0.46762 11 4YY 0.60031 12 4ZZ 0.40632 13 4XY 0.01286 14 4XZ -0.00846 15 4YZ 0.00476 16 2 C 1S -0.17000 17 2S 1.00431 18 2PX 0.04385 19 2PY -0.00029 20 2PZ 0.00005 21 3S 1.74582 22 3PX -0.36420 23 3PY 0.16784 24 3PZ 0.00825 25 4XX -0.85429 26 4YY -0.81459 27 4ZZ -0.61543 28 4XY -0.07808 29 4XZ 0.01131 30 4YZ 0.00930 31 3 C 1S 0.05610 32 2S -0.40218 33 2PX -0.05161 34 2PY 0.03443 35 2PZ 0.01111 36 3S -0.33666 37 3PX 0.06293 38 3PY 0.00931 39 3PZ -0.02324 40 4XX 0.30462 41 4YY 0.29658 42 4ZZ 0.19093 43 4XY -0.06607 44 4XZ -0.00937 45 4YZ 0.00729 46 4 H 1S -0.01258 47 2S 0.07465 48 5 H 1S 0.00675 49 2S -0.00487 50 6 H 1S -0.00441 51 2S 0.03608 52 7 C 1S 0.27194 53 2S -1.44102 54 2PX 0.03685 55 2PY 0.09568 56 2PZ -0.01750 57 3S -2.67860 58 3PX 0.01035 59 3PY -0.38384 60 3PZ 0.03765 61 4XX 1.28618 62 4YY 1.07154 63 4ZZ 0.94627 64 4XY -0.07546 65 4XZ 0.01362 66 4YZ -0.01670 67 8 C 1S -0.34179 68 2S 1.75778 69 2PX -0.00705 70 2PY 0.09014 71 2PZ -0.02102 72 3S 2.93064 73 3PX 0.17416 74 3PY -0.20364 75 3PZ 0.06343 76 4XX -1.44499 77 4YY -1.35543 78 4ZZ -1.20835 79 4XY 0.04143 80 4XZ -0.00800 81 4YZ 0.03865 82 9 C 1S 0.15147 83 2S -0.88216 84 2PX 0.05142 85 2PY 0.03794 86 2PZ -0.00511 87 3S -1.34248 88 3PX -0.18341 89 3PY -0.10233 90 3PZ 0.00300 91 4XX 0.72718 92 4YY 0.61237 93 4ZZ 0.53023 94 4XY 0.09264 95 4XZ -0.01831 96 4YZ -0.01971 97 10 H 1S -0.01426 98 2S 0.20563 99 11 H 1S 0.00781 100 2S 0.13915 101 12 H 1S 0.00731 102 2S 0.16151 103 13 H 1S -0.01659 104 2S -0.40392 105 14 H 1S -0.00321 106 2S -0.40852 107 15 H 1S 0.00515 108 2S 0.26002 109 16 H 1S 0.03784 110 2S 0.22465 111 17 H 1S 0.02220 112 2S 0.15459 113 18 H 1S 0.00988 114 2S 0.20053 115 19 H 1S -0.02256 116 2S 0.11420 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05120 2 2S -0.05242 0.29872 3 2PX -0.00409 0.00857 0.43323 4 2PY -0.00858 0.01101 -0.00953 0.38204 5 2PZ 0.00029 -0.00109 0.00046 -0.00049 0.40704 6 3S -0.19249 0.29759 0.01464 0.03869 -0.00010 7 3PX 0.00038 0.00522 0.21452 -0.01908 -0.00176 8 3PY 0.00046 0.00343 -0.01406 0.15063 -0.00186 9 3PZ 0.00016 -0.00100 0.00004 -0.00033 0.20572 10 4XX -0.01972 0.00188 0.01942 0.00949 -0.00270 11 4YY -0.01627 -0.00489 -0.00508 -0.01647 -0.00076 12 4ZZ -0.01900 0.00011 -0.01419 0.01333 0.00364 13 4XY 0.00068 -0.00119 0.00891 -0.00986 0.00066 14 4XZ 0.00003 -0.00005 -0.00267 0.00069 -0.02030 15 4YZ 0.00003 -0.00009 0.00069 -0.00041 0.00908 16 2 C 1S 0.01279 -0.02388 0.01424 0.07348 0.00096 17 2S -0.02417 0.04158 -0.02610 -0.15980 -0.00222 18 2PX -0.01444 0.03059 -0.00068 -0.07409 0.00073 19 2PY -0.06657 0.13223 -0.06118 -0.32505 -0.00643 20 2PZ -0.00046 0.00117 0.00018 -0.00614 0.11675 21 3S 0.00824 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0.00395 0.00133 -0.01052 -0.00103 42 4ZZ 0.00014 -0.00060 -0.00189 0.00136 0.00181 43 4XY -0.00012 0.00035 0.00097 0.00132 -0.00029 44 4XZ 0.00014 -0.00041 -0.00052 0.00053 -0.00369 45 4YZ 0.00011 -0.00026 -0.00020 0.00014 0.00195 46 4 H 1S -0.00858 0.01841 0.00740 -0.03492 -0.00562 47 2S -0.01050 0.02240 0.01884 -0.05475 -0.00816 48 5 H 1S 0.00286 -0.00526 -0.00649 0.00898 0.02451 49 2S 0.00096 -0.00138 -0.00081 0.00547 0.01609 50 6 H 1S 0.00501 -0.01153 -0.01036 0.01856 -0.01662 51 2S 0.00234 -0.00561 0.00162 0.01741 -0.00814 52 7 C 1S -0.00344 0.00672 -0.01014 -0.01061 -0.00013 53 2S 0.00666 -0.01480 0.02082 0.02571 -0.00067 54 2PX 0.00938 -0.02190 0.02682 0.03828 -0.00134 55 2PY 0.01134 -0.02695 0.02472 0.03793 0.00049 56 2PZ -0.00020 0.00256 -0.00243 -0.00159 -0.03308 57 3S 0.01081 -0.02006 0.06850 0.04026 0.00521 58 3PX 0.00711 -0.01115 0.03776 0.03270 -0.00074 59 3PY 0.00686 -0.01745 0.02388 0.02200 0.01080 60 3PZ -0.00027 0.00225 -0.00393 -0.00334 -0.01822 61 4XX 0.00079 -0.00163 0.00071 0.00372 0.00054 62 4YY -0.00115 0.00216 -0.00277 -0.00587 0.00093 63 4ZZ -0.00061 0.00115 -0.00070 -0.00131 -0.00185 64 4XY -0.00086 0.00166 -0.00225 -0.00604 -0.00011 65 4XZ -0.00001 0.00004 0.00002 -0.00013 0.00270 66 4YZ -0.00017 0.00027 -0.00036 -0.00061 0.00395 67 8 C 1S -0.00229 0.00365 -0.00678 -0.00269 -0.00132 68 2S 0.00340 -0.00766 0.01309 0.00495 0.00387 69 2PX 0.00697 -0.01555 0.01861 0.01585 0.00717 70 2PY 0.00166 -0.00388 0.01312 -0.02353 -0.00349 71 2PZ 0.00047 -0.00326 0.00221 0.00213 -0.01539 72 3S 0.00907 -0.01266 0.02957 0.01484 -0.00132 73 3PX 0.00302 -0.00287 -0.00255 0.01076 -0.00611 74 3PY 0.00109 -0.00093 0.00438 -0.01842 -0.00642 75 3PZ 0.00033 -0.00211 0.00293 0.00298 -0.01060 76 4XX -0.00030 -0.00012 -0.00097 0.00203 -0.00004 77 4YY -0.00044 0.00051 -0.00055 -0.00115 -0.00003 78 4ZZ -0.00012 -0.00002 0.00078 -0.00123 0.00032 79 4XY -0.00040 0.00060 -0.00164 -0.00038 -0.00027 80 4XZ 0.00010 -0.00017 0.00014 0.00027 -0.00017 81 4YZ 0.00010 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0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00211 0.03752 0.03682 0.02950 0.00147 98 2S 0.00115 0.01778 0.03219 0.02554 0.00128 99 11 H 1S 0.04493 0.03976 -0.00010 0.03448 0.03021 100 2S 0.02688 0.02019 -0.00014 0.03171 0.02848 101 12 H 1S 0.08126 0.03973 -0.00001 0.00979 0.05455 102 2S 0.04867 0.02018 -0.00005 0.00885 0.05136 103 13 H 1S -0.00006 -0.00157 -0.00084 -0.00232 -0.00072 104 2S -0.00114 -0.00428 -0.00275 -0.00791 -0.00274 105 14 H 1S -0.00018 -0.00154 -0.00092 -0.00099 -0.00194 106 2S -0.00308 -0.00409 -0.00294 -0.00320 -0.00708 107 15 H 1S -0.00000 -0.00027 -0.00026 -0.00000 -0.00003 108 2S 0.00011 -0.00082 -0.00059 0.00100 0.00036 109 16 H 1S -0.00000 -0.00026 -0.00036 0.00001 -0.00002 110 2S 0.00026 -0.00088 -0.00107 0.00035 0.00093 111 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S -0.00000 0.00001 -0.00001 -0.00001 -0.00001 113 18 H 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 114 2S -0.00000 -0.00001 -0.00003 -0.00001 -0.00001 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 91 92 93 94 95 91 4XX 0.00117 92 4YY -0.00001 0.00056 93 4ZZ -0.00024 0.00003 0.00127 94 4XY -0.00000 -0.00000 0.00000 0.00118 95 4XZ 0.00000 0.00000 -0.00000 0.00000 0.00025 96 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00152 0.00066 -0.00081 0.00383 0.00019 98 2S 0.00178 0.00064 -0.00187 0.00068 0.00003 99 11 H 1S -0.00092 0.00162 0.00083 0.00005 0.00006 100 2S -0.00207 0.00187 0.00080 0.00002 0.00001 101 12 H 1S -0.00092 -0.00064 0.00485 0.00002 0.00015 102 2S -0.00206 -0.00115 0.00413 0.00001 0.00004 103 13 H 1S -0.00001 0.00003 -0.00000 0.00005 0.00002 104 2S -0.00029 0.00043 0.00002 0.00012 0.00007 105 14 H 1S -0.00001 0.00000 0.00001 0.00002 0.00004 106 2S -0.00027 0.00000 0.00038 0.00004 0.00016 107 15 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 108 2S -0.00006 0.00004 0.00000 -0.00001 -0.00001 109 16 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 110 2S -0.00005 0.00000 0.00003 0.00000 -0.00001 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 4YZ 0.00139 97 10 H 1S 0.00014 0.20936 98 2S 0.00002 0.09346 0.10512 99 11 H 1S 0.00399 -0.00038 -0.00507 0.21055 100 2S 0.00081 -0.00580 -0.01363 0.10047 0.12265 101 12 H 1S 0.00219 -0.00039 -0.00507 -0.00043 -0.00621 102 2S 0.00046 -0.00582 -0.01364 -0.00626 -0.01633 103 13 H 1S 0.00002 -0.00001 -0.00042 0.00000 0.00034 104 2S 0.00012 -0.00049 -0.00170 0.00039 0.00369 105 14 H 1S 0.00003 -0.00001 -0.00044 -0.00001 -0.00043 106 2S 0.00017 -0.00050 -0.00177 -0.00067 -0.00277 107 15 H 1S 0.00000 0.00000 0.00000 -0.00000 0.00022 108 2S 0.00001 -0.00000 -0.00005 0.00060 0.00359 109 16 H 1S 0.00000 0.00000 0.00001 -0.00000 0.00000 110 2S 0.00001 -0.00000 -0.00002 -0.00004 -0.00029 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 101 102 103 104 105 101 12 H 1S 0.21062 102 2S 0.10102 0.12385 103 13 H 1S -0.00001 -0.00046 0.21390 104 2S -0.00069 -0.00291 0.10369 0.13243 105 14 H 1S 0.00000 0.00033 -0.00047 -0.00704 0.21268 106 2S 0.00038 0.00365 -0.00696 -0.01940 0.10184 107 15 H 1S -0.00000 0.00001 0.00000 0.00028 -0.00000 108 2S -0.00004 -0.00029 0.00038 0.00352 -0.00046 109 16 H 1S -0.00000 0.00017 -0.00001 -0.00035 0.00000 110 2S 0.00053 0.00322 -0.00065 -0.00274 0.00038 111 17 H 1S -0.00000 -0.00000 -0.00000 -0.00013 -0.00000 112 2S 0.00000 0.00001 -0.00016 -0.00102 0.00067 113 18 H 1S 0.00000 0.00000 -0.00000 0.00025 -0.00000 114 2S -0.00000 -0.00000 0.00035 0.00229 -0.00002 115 19 H 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 116 2S 0.00000 0.00000 0.00001 0.00007 0.00000 106 107 108 109 110 106 2S 0.12820 107 15 H 1S -0.00021 0.20561 108 2S -0.00204 0.08595 0.10010 109 16 H 1S 0.00027 -0.00011 -0.00421 0.20236 110 2S 0.00349 -0.00442 -0.01111 0.08582 0.10145 111 17 H 1S 0.00027 -0.00000 -0.00003 0.00000 0.00003 112 2S 0.00335 -0.00002 -0.00038 0.00003 0.00044 113 18 H 1S -0.00002 0.00000 0.00001 -0.00000 -0.00011 114 2S -0.00031 0.00001 0.00017 -0.00007 -0.00071 115 19 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 116 2S -0.00003 -0.00000 -0.00009 -0.00000 -0.00013 111 112 113 114 115 111 17 H 1S 0.20288 112 2S 0.07866 0.08105 113 18 H 1S -0.00010 -0.00360 0.20189 114 2S -0.00358 -0.00803 0.07841 0.07942 115 19 H 1S -0.00039 -0.00458 -0.00036 -0.00445 0.20817 116 2S -0.00466 -0.00982 -0.00438 -0.00910 0.08187 116 116 2S 0.08424 Gross orbital populations: 1 1 1 C 1S 1.99187 2 2S 0.67845 3 2PX 0.76009 4 2PY 0.69256 5 2PZ 0.72060 6 3S 0.67914 7 3PX 0.38766 8 3PY 0.22345 9 3PZ 0.38840 10 4XX 0.00884 11 4YY -0.00159 12 4ZZ 0.00456 13 4XY 0.00624 14 4XZ 0.00624 15 4YZ 0.00260 16 2 C 1S 1.99240 17 2S 0.77551 18 2PX 0.81537 19 2PY 0.80975 20 2PZ 0.24734 21 3S 0.53899 22 3PX 0.16569 23 3PY 0.14199 24 3PZ 0.19411 25 4XX 0.00037 26 4YY 0.00034 27 4ZZ -0.02442 28 4XY 0.01524 29 4XZ 0.00658 30 4YZ 0.00661 31 3 C 1S 1.99185 32 2S 0.67939 33 2PX 0.71574 34 2PY 0.73451 35 2PZ 0.71948 36 3S 0.67960 37 3PX 0.29627 38 3PY 0.31941 39 3PZ 0.38664 40 4XX -0.00038 41 4YY 0.00554 42 4ZZ 0.00530 43 4XY 0.00909 44 4XZ 0.00531 45 4YZ 0.00236 46 4 H 1S 0.51665 47 2S 0.24780 48 5 H 1S 0.49609 49 2S 0.23796 50 6 H 1S 0.50527 51 2S 0.23992 52 7 C 1S 1.99214 53 2S 0.68533 54 2PX 0.70058 55 2PY 0.73215 56 2PZ 0.69952 57 3S 0.62564 58 3PX 0.20718 59 3PY 0.33304 60 3PZ 0.38151 61 4XX -0.00002 62 4YY 0.00162 63 4ZZ 0.00456 64 4XY 0.00778 65 4XZ 0.00288 66 4YZ 0.00904 67 8 C 1S 1.99209 68 2S 0.67912 69 2PX 0.67975 70 2PY 0.69875 71 2PZ 0.72855 72 3S 0.60525 73 3PX 0.24946 74 3PY 0.28036 75 3PZ 0.34652 76 4XX -0.00414 77 4YY -0.00164 78 4ZZ 0.00629 79 4XY 0.00957 80 4XZ 0.00382 81 4YZ 0.01173 82 9 C 1S 1.99186 83 2S 0.67534 84 2PX 0.68670 85 2PY 0.71708 86 2PZ 0.72642 87 3S 0.65369 88 3PX 0.27797 89 3PY 0.34422 90 3PZ 0.35630 91 4XX -0.00048 92 4YY 0.00061 93 4ZZ 0.00588 94 4XY 0.00927 95 4XZ 0.00230 96 4YZ 0.00985 97 10 H 1S 0.52100 98 2S 0.28321 99 11 H 1S 0.52375 100 2S 0.30256 101 12 H 1S 0.52391 102 2S 0.30410 103 13 H 1S 0.52802 104 2S 0.29815 105 14 H 1S 0.52588 106 2S 0.29321 107 15 H 1S 0.50726 108 2S 0.25005 109 16 H 1S 0.49562 110 2S 0.24640 111 17 H 1S 0.50096 112 2S 0.23873 113 18 H 1S 0.49876 114 2S 0.23854 115 19 H 1S 0.51753 116 2S 0.24812 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.202662 0.389681 -0.058857 0.004211 -0.002117 -0.003272 2 C 0.389681 4.777818 0.380815 -0.035280 -0.014900 -0.022925 3 C -0.058857 0.380815 5.202473 0.376713 0.342403 0.358259 4 H 0.004211 -0.035280 0.376713 0.454630 -0.017534 -0.019517 5 H -0.002117 -0.014900 0.342403 -0.017534 0.441588 -0.015682 6 H -0.003272 -0.022925 0.358259 -0.019517 -0.015682 0.444263 7 C -0.059348 0.379166 -0.048370 -0.002570 0.000235 0.002466 8 C -0.006886 -0.038488 0.003835 0.000151 -0.000153 -0.000079 9 C 0.000166 0.004418 -0.000120 -0.000007 0.000002 0.000001 10 H 0.000001 -0.000138 0.000002 0.000000 -0.000000 -0.000000 11 H 0.000009 0.000000 -0.000004 0.000001 -0.000000 0.000000 12 H -0.000007 0.000082 0.000000 0.000001 0.000000 -0.000000 13 H 0.003386 -0.007019 -0.000045 0.000001 -0.000005 0.000010 14 H -0.000941 -0.003263 -0.000023 0.000003 0.000044 -0.000006 15 H 0.003715 -0.034296 -0.004045 0.002895 -0.000661 0.000306 16 H 0.000819 -0.019661 -0.003166 0.000943 0.000456 -0.000806 17 H 0.349971 -0.018938 0.002321 -0.000101 -0.000551 0.000197 18 H 0.350711 -0.019902 0.001932 -0.000166 0.000208 -0.000330 19 H 0.375201 -0.031312 -0.004006 0.000077 0.000724 0.002309 7 8 9 10 11 12 1 C -0.059348 -0.006886 0.000166 0.000001 0.000009 -0.000007 2 C 0.379166 -0.038488 0.004418 -0.000138 0.000000 0.000082 3 C -0.048370 0.003835 -0.000120 0.000002 -0.000004 0.000000 4 H -0.002570 0.000151 -0.000007 0.000000 0.000001 0.000001 5 H 0.000235 -0.000153 0.000002 -0.000000 -0.000000 0.000000 6 H 0.002466 -0.000079 0.000001 -0.000000 0.000000 -0.000000 7 C 5.202325 0.348075 -0.040503 0.003746 -0.005608 -0.005563 8 C 0.348075 5.003486 0.364113 -0.025967 -0.035375 -0.035372 9 C -0.040503 0.364113 5.049657 0.380386 0.382643 0.382649 10 H 0.003746 -0.025967 0.380386 0.501396 -0.024884 -0.024926 11 H -0.005608 -0.035375 0.382643 -0.024884 0.534141 -0.029238 12 H -0.005563 -0.035372 0.382649 -0.024926 -0.029238 0.536492 13 H -0.036404 0.378791 -0.032205 -0.002621 0.004409 -0.004062 14 H -0.043813 0.384982 -0.031693 -0.002720 -0.003871 0.004371 15 H 0.359118 -0.031834 -0.000832 -0.000044 0.004410 -0.000328 16 H 0.334058 -0.028093 -0.001600 -0.000016 -0.000321 0.003908 17 H -0.006273 0.003537 -0.000017 -0.000001 -0.000002 0.000006 18 H -0.002022 0.000569 -0.000054 0.000002 0.000001 -0.000002 19 H 0.004230 0.000201 -0.000002 -0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.003386 -0.000941 0.003715 0.000819 0.349971 0.350711 2 C -0.007019 -0.003263 -0.034296 -0.019661 -0.018938 -0.019902 3 C -0.000045 -0.000023 -0.004045 -0.003166 0.002321 0.001932 4 H 0.000001 0.000003 0.002895 0.000943 -0.000101 -0.000166 5 H -0.000005 0.000044 -0.000661 0.000456 -0.000551 0.000208 6 H 0.000010 -0.000006 0.000306 -0.000806 0.000197 -0.000330 7 C -0.036404 -0.043813 0.359118 0.334058 -0.006273 -0.002022 8 C 0.378791 0.384982 -0.031834 -0.028093 0.003537 0.000569 9 C -0.032205 -0.031693 -0.000832 -0.001600 -0.000017 -0.000054 10 H -0.002621 -0.002720 -0.000044 -0.000016 -0.000001 0.000002 11 H 0.004409 -0.003871 0.004410 -0.000321 -0.000002 0.000001 12 H -0.004062 0.004371 -0.000328 0.003908 0.000006 -0.000002 13 H 0.553713 -0.033869 0.004183 -0.003733 -0.001309 0.002879 14 H -0.033869 0.544564 -0.002715 0.004150 0.004280 -0.000352 15 H 0.004183 -0.002715 0.477618 -0.019843 -0.000429 0.000185 16 H -0.003733 0.004150 -0.019843 0.475459 0.000496 -0.000895 17 H -0.001309 0.004280 -0.000429 0.000496 0.441252 -0.015304 18 H 0.002879 -0.000352 0.000185 -0.000895 -0.015304 0.438136 19 H 0.000071 -0.000030 -0.000091 -0.000135 -0.019449 -0.018292 19 1 C 0.375201 2 C -0.031312 3 C -0.004006 4 H 0.000077 5 H 0.000724 6 H 0.002309 7 C 0.004230 8 C 0.000201 9 C -0.000002 10 H -0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000071 14 H -0.000030 15 H -0.000091 16 H -0.000135 17 H -0.019449 18 H -0.018292 19 H 0.456153 Mulliken charges: 1 1 C -0.549105 2 C 0.314142 3 C -0.550118 4 H 0.235549 5 H 0.265944 6 H 0.254806 7 C -0.382945 8 C -0.285490 9 C -0.457002 10 H 0.195784 11 H 0.173689 12 H 0.171989 13 H 0.173828 14 H 0.180903 15 H 0.242689 16 H 0.257980 17 H 0.260313 18 H 0.262697 19 H 0.234349 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.208253 2 C 0.314142 3 C 0.206181 7 C 0.117724 8 C 0.069240 9 C 0.084460 Electronic spatial extent (au): = 856.0767 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8582 Y= -0.0549 Z= 0.1035 Tot= 3.8600 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.4474 YY= -30.5680 ZZ= -35.1593 XY= -0.4928 XZ= -0.3518 YZ= 0.1640 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.6109 YY= -1.5098 ZZ= -6.1011 XY= -0.4928 XZ= -0.3518 YZ= 0.1640 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.6766 YYY= 1.8795 ZZZ= 0.3212 XYY= 8.2946 XXY= -2.2463 XXZ= -1.3916 XZZ= 3.0362 YZZ= 0.1311 YYZ= 0.0048 XYZ= 1.0051 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -703.2961 YYYY= -208.9089 ZZZZ= -64.6601 XXXY= -14.4313 XXXZ= 0.8018 YYYX= 0.7444 YYYZ= 1.5881 ZZZX= -3.2347 ZZZY= -0.1686 XXYY= -158.2473 XXZZ= -140.8400 YYZZ= -44.0067 XXYZ= 1.4388 YYXZ= 0.7190 ZZXY= 0.1775 N-N= 2.438380963657D+02 E-N=-1.022860805350D+03 KE= 2.337505581111D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.503945 15.887490 2 O -10.397905 15.882749 3 O -10.394770 15.879606 4 O -10.394674 15.879623 5 O -10.353785 15.885252 6 O -10.313694 15.882285 7 O -1.058582 1.435204 8 O -0.954899 1.382106 9 O -0.920915 1.382196 10 O -0.873872 1.397359 11 O -0.769721 1.375382 12 O -0.739304 1.305353 13 O -0.673402 1.077101 14 O -0.672852 0.890991 15 O -0.648343 1.181204 16 O -0.619834 0.966417 17 O -0.598431 1.022467 18 O -0.585762 1.178225 19 O -0.580981 1.176559 20 O -0.563852 1.214369 21 O -0.557262 1.046730 22 O -0.512216 1.322013 23 O -0.497669 1.166572 24 O -0.491524 1.058028 25 V -0.308817 1.354279 26 V -0.096004 0.928850 27 V -0.059066 0.936436 28 V -0.053301 0.924435 29 V -0.050277 1.016317 30 V -0.039887 0.965524 31 V -0.034907 1.058931 32 V -0.023313 1.094772 33 V -0.011179 1.057023 34 V 0.003622 1.193097 35 V 0.021299 1.433233 36 V 0.032763 1.300041 37 V 0.046118 1.291546 38 V 0.050613 0.988927 39 V 0.059552 1.143800 40 V 0.074597 1.315416 41 V 0.095868 1.509925 42 V 0.123420 1.383413 43 V 0.133814 1.605846 44 V 0.303558 1.724345 45 V 0.315130 1.905135 46 V 0.335929 1.837634 47 V 0.341889 2.186374 48 V 0.379772 1.921123 49 V 0.385422 1.640611 50 V 0.404876 1.799240 51 V 0.429078 1.854763 52 V 0.469024 2.581543 53 V 0.473446 2.079473 54 V 0.501775 2.236536 55 V 0.518836 2.033800 56 V 0.522916 2.372691 57 V 0.558793 2.371942 58 V 0.578449 2.334614 59 V 0.598984 2.358688 60 V 0.630285 2.547348 61 V 0.650867 2.448457 62 V 0.675545 2.473632 63 V 0.696573 2.497997 64 V 0.718478 2.419969 65 V 0.722026 2.383220 66 V 0.736465 2.484216 67 V 0.744460 2.414504 68 V 0.753746 2.567471 69 V 0.762592 2.465108 70 V 0.768910 2.519066 71 V 0.779310 2.582176 72 V 0.813699 2.273247 73 V 0.836493 2.513103 74 V 0.856421 2.582240 75 V 0.874607 2.359448 76 V 0.955014 2.107291 77 V 1.153229 2.442721 78 V 1.168333 2.556216 79 V 1.175821 2.476090 80 V 1.223606 2.564271 81 V 1.265492 2.416437 82 V 1.367457 2.744046 83 V 1.458218 2.714309 84 V 1.518638 2.923520 85 V 1.586111 2.971534 86 V 1.624913 3.170605 87 V 1.658568 3.218152 88 V 1.699434 3.084366 89 V 1.729620 3.239310 90 V 1.766599 3.243551 91 V 1.796674 3.404018 92 V 1.822320 3.227369 93 V 1.851361 3.390772 94 V 1.872502 3.355804 95 V 1.913551 3.427402 96 V 1.951575 3.450463 97 V 1.991047 3.522328 98 V 2.038651 3.605859 99 V 2.096982 3.674539 100 V 2.122992 3.694931 101 V 2.137568 3.673088 102 V 2.155246 3.702627 103 V 2.223618 3.825617 104 V 2.229993 3.785837 105 V 2.243824 3.790712 106 V 2.367142 4.142478 107 V 2.411940 4.308955 108 V 2.460884 4.292679 109 V 2.621863 4.504760 110 V 2.680325 4.555777 111 V 3.869792 10.223092 112 V 4.012905 10.262683 113 V 4.060758 10.313304 114 V 4.112908 10.311581 115 V 4.194304 10.163313 116 V 4.364875 10.381629 Total kinetic energy from orbitals= 2.337505581111D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/611654/Gau-7185.EIn" output file "/scratch/webmo-13362/611654/Gau-7185.EOu" message file "/scratch/webmo-13362/611654/Gau-7185.EMs" fchk file "/scratch/webmo-13362/611654/Gau-7185.EFC" mat. el file "/scratch/webmo-13362/611654/Gau-7185.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/611654/Gau-7185.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 50 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 50 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 50 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 118 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 118 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 118 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 150 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 19 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 36 to matrix element file. Write BOND TYPES from file 0 offset 0 length 36 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 19 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 19 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 19 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 19 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 19 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 76 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 19 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 19 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 19 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 19 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 19 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 19 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 19 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 57 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 57 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 6786 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 6786 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 6786 length 6786 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 6786 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 13456 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 20358 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 116 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 13456 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 6786 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 6786 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 6786 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 6786 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** 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 ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C6H13(+1) tertiary cation C1 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.39464 2 C 1 s Val( 2s) 1.12293 -0.40736 3 C 1 s Ryd( 3s) 0.00050 1.09789 4 C 1 s Ryd( 4s) 0.00002 4.04466 5 C 1 px Val( 2p) 1.29939 -0.30578 6 C 1 px Ryd( 3p) 0.00391 0.57592 7 C 1 py Val( 2p) 1.08765 -0.27723 8 C 1 py Ryd( 3p) 0.00204 0.34052 9 C 1 pz Val( 2p) 1.25753 -0.31587 10 C 1 pz Ryd( 3p) 0.00015 0.43430 11 C 1 dxy Ryd( 3d) 0.00051 1.82846 12 C 1 dxz Ryd( 3d) 0.00127 1.76860 13 C 1 dyz Ryd( 3d) 0.00022 1.75255 14 C 1 dx2y2 Ryd( 3d) 0.00127 2.01261 15 C 1 dz2 Ryd( 3d) 0.00100 1.87459 16 C 2 s Cor( 1s) 2.00000 -10.50391 17 C 2 s Val( 2s) 0.96939 -0.38076 18 C 2 s Ryd( 3s) 0.00046 1.22811 19 C 2 s Ryd( 4s) 0.00000 3.60980 20 C 2 px Val( 2p) 1.05802 -0.25638 21 C 2 px Ryd( 3p) 0.00197 0.63771 22 C 2 py Val( 2p) 1.05637 -0.25987 23 C 2 py Ryd( 3p) 0.00288 0.67699 24 C 2 pz Val( 2p) 0.42106 -0.33573 25 C 2 pz Ryd( 3p) 0.00037 0.43675 26 C 2 dxy Ryd( 3d) 0.00112 2.12112 27 C 2 dxz Ryd( 3d) 0.00064 1.67385 28 C 2 dyz Ryd( 3d) 0.00066 1.65287 29 C 2 dx2y2 Ryd( 3d) 0.00113 2.11336 30 C 2 dz2 Ryd( 3d) 0.00052 1.95376 31 C 3 s Cor( 1s) 1.99999 -10.39474 32 C 3 s Val( 2s) 1.12508 -0.40867 33 C 3 s Ryd( 3s) 0.00046 1.09012 34 C 3 s Ryd( 4s) 0.00002 4.02327 35 C 3 px Val( 2p) 1.16724 -0.28970 36 C 3 px Ryd( 3p) 0.00268 0.39679 37 C 3 py Val( 2p) 1.21357 -0.29098 38 C 3 py Ryd( 3p) 0.00343 0.45362 39 C 3 pz Val( 2p) 1.25403 -0.31558 40 C 3 pz Ryd( 3p) 0.00019 0.42931 41 C 3 dxy Ryd( 3d) 0.00120 1.95242 42 C 3 dxz Ryd( 3d) 0.00072 1.86394 43 C 3 dyz Ryd( 3d) 0.00055 1.61687 44 C 3 dx2y2 Ryd( 3d) 0.00066 1.89630 45 C 3 dz2 Ryd( 3d) 0.00118 1.89643 46 H 4 s Val( 1s) 0.71153 -0.06844 47 H 4 s Ryd( 2s) 0.00051 0.48388 48 H 5 s Val( 1s) 0.66695 -0.09807 49 H 5 s Ryd( 2s) 0.00040 0.48628 50 H 6 s Val( 1s) 0.68609 -0.08105 51 H 6 s Ryd( 2s) 0.00049 0.48523 52 C 7 s Cor( 1s) 1.99999 -10.39787 53 C 7 s Val( 2s) 1.05122 -0.37639 54 C 7 s Ryd( 3s) 0.00136 1.20399 55 C 7 s Ryd( 4s) 0.00005 4.12602 56 C 7 px Val( 2p) 1.05271 -0.25512 57 C 7 px Ryd( 3p) 0.00244 0.55326 58 C 7 py Val( 2p) 1.20942 -0.28966 59 C 7 py Ryd( 3p) 0.00302 0.51415 60 C 7 pz Val( 2p) 1.23350 -0.31278 61 C 7 pz Ryd( 3p) 0.00128 0.59033 62 C 7 dxy Ryd( 3d) 0.00066 2.02717 63 C 7 dxz Ryd( 3d) 0.00033 1.66783 64 C 7 dyz Ryd( 3d) 0.00126 1.90189 65 C 7 dx2y2 Ryd( 3d) 0.00116 1.95708 66 C 7 dz2 Ryd( 3d) 0.00100 1.92510 67 C 8 s Cor( 1s) 1.99999 -10.35374 68 C 8 s Val( 2s) 1.04628 -0.33034 69 C 8 s Ryd( 3s) 0.00075 1.22195 70 C 8 s Ryd( 4s) 0.00004 4.16639 71 C 8 px Val( 2p) 1.02646 -0.21051 72 C 8 px Ryd( 3p) 0.00227 0.54910 73 C 8 py Val( 2p) 1.13802 -0.22845 74 C 8 py Ryd( 3p) 0.00138 0.48562 75 C 8 pz Val( 2p) 1.25160 -0.24666 76 C 8 pz Ryd( 3p) 0.00301 0.64517 77 C 8 dxy Ryd( 3d) 0.00081 2.09639 78 C 8 dxz Ryd( 3d) 0.00031 1.71786 79 C 8 dyz Ryd( 3d) 0.00143 1.99023 80 C 8 dx2y2 Ryd( 3d) 0.00053 1.85877 81 C 8 dz2 Ryd( 3d) 0.00094 1.97584 82 C 9 s Cor( 1s) 1.99999 -10.31366 83 C 9 s Val( 2s) 1.11233 -0.32324 84 C 9 s Ryd( 3s) 0.00040 1.13705 85 C 9 s Ryd( 4s) 0.00003 4.11942 86 C 9 px Val( 2p) 1.09660 -0.19348 87 C 9 px Ryd( 3p) 0.00198 0.48936 88 C 9 py Val( 2p) 1.21732 -0.21025 89 C 9 py Ryd( 3p) 0.00191 0.52048 90 C 9 pz Val( 2p) 1.25219 -0.21561 91 C 9 pz Ryd( 3p) 0.00167 0.52275 92 C 9 dxy Ryd( 3d) 0.00106 2.04246 93 C 9 dxz Ryd( 3d) 0.00013 1.70226 94 C 9 dyz Ryd( 3d) 0.00136 1.98909 95 C 9 dx2y2 Ryd( 3d) 0.00048 1.81535 96 C 9 dz2 Ryd( 3d) 0.00107 1.97437 97 H 10 s Val( 1s) 0.73240 -0.00416 98 H 10 s Ryd( 2s) 0.00049 0.53023 99 H 11 s Val( 1s) 0.75546 -0.02334 100 H 11 s Ryd( 2s) 0.00076 0.54173 101 H 12 s Val( 1s) 0.75630 -0.02418 102 H 12 s Ryd( 2s) 0.00076 0.53924 103 H 13 s Val( 1s) 0.74760 -0.04886 104 H 13 s Ryd( 2s) 0.00131 0.54240 105 H 14 s Val( 1s) 0.74401 -0.04752 106 H 14 s Ryd( 2s) 0.00129 0.53028 107 H 15 s Val( 1s) 0.68508 -0.08146 108 H 15 s Ryd( 2s) 0.00125 0.50240 109 H 16 s Val( 1s) 0.65932 -0.10456 110 H 16 s Ryd( 2s) 0.00126 0.51111 111 H 17 s Val( 1s) 0.67648 -0.08898 112 H 17 s Ryd( 2s) 0.00040 0.52477 113 H 18 s Val( 1s) 0.67274 -0.09253 114 H 18 s Ryd( 2s) 0.00035 0.50853 115 H 19 s Val( 1s) 0.71043 -0.06549 116 H 19 s Ryd( 2s) 0.00055 0.47903 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.77841 1.99999 4.76750 0.01091 6.77841 C 2 0.48539 2.00000 3.50486 0.00976 5.51461 C 3 -0.77101 1.99999 4.75991 0.01110 6.77101 H 4 0.28796 0.00000 0.71153 0.00051 0.71204 H 5 0.33265 0.00000 0.66695 0.00040 0.66735 H 6 0.31342 0.00000 0.68609 0.00049 0.68658 C 7 -0.55941 1.99999 4.54686 0.01256 6.55941 C 8 -0.47381 1.99999 4.46235 0.01146 6.47381 C 9 -0.68852 1.99999 4.67844 0.01009 6.68852 H 10 0.26711 0.00000 0.73240 0.00049 0.73289 H 11 0.24378 0.00000 0.75546 0.00076 0.75622 H 12 0.24294 0.00000 0.75630 0.00076 0.75706 H 13 0.25109 0.00000 0.74760 0.00131 0.74891 H 14 0.25470 0.00000 0.74401 0.00129 0.74530 H 15 0.31367 0.00000 0.68508 0.00125 0.68633 H 16 0.33942 0.00000 0.65932 0.00126 0.66058 H 17 0.32311 0.00000 0.67648 0.00040 0.67689 H 18 0.32691 0.00000 0.67274 0.00035 0.67309 H 19 0.28901 0.00000 0.71043 0.00055 0.71099 ==================================================================== * Total * 1.00000 11.99997 35.92430 0.07573 48.00000 Natural Population --------------------------------------------------------- Core 11.99997 ( 99.9997% of 12) Valence 35.92430 ( 99.7897% of 36) Natural Minimal Basis 47.92427 ( 99.8422% of 48) Natural Rydberg Basis 0.07573 ( 0.1578% of 48) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.12)2p( 3.64)3p( 0.01) C 2 [core]2s( 0.97)2p( 2.54)3p( 0.01) C 3 [core]2s( 1.13)2p( 3.63)3p( 0.01) H 4 1s( 0.71) H 5 1s( 0.67) H 6 1s( 0.69) C 7 [core]2s( 1.05)2p( 3.50)3p( 0.01) C 8 [core]2s( 1.05)2p( 3.42)3p( 0.01) C 9 [core]2s( 1.11)2p( 3.57)3p( 0.01) H 10 1s( 0.73) H 11 1s( 0.76) H 12 1s( 0.76) H 13 1s( 0.75) H 14 1s( 0.74) H 15 1s( 0.69) H 16 1s( 0.66) H 17 1s( 0.68) H 18 1s( 0.67) H 19 1s( 0.71) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 46.71552 1.28448 6 17 0 1 1 2 2 2 1.88 47.36151 0.63849 6 18 0 0 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 11.99997 (100.000% of 12) Valence Lewis 35.36154 ( 98.227% of 36) ================== ============================= Total Lewis 47.36151 ( 98.670% of 48) ----------------------------------------------------- Valence non-Lewis 0.59486 ( 1.239% of 48) Rydberg non-Lewis 0.04362 ( 0.091% of 48) ================== ============================= Total non-Lewis 0.63849 ( 1.330% of 48) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 1) C 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.98759) BD ( 1) C 1- C 2 ( 48.60%) 0.6971* C 1 s( 28.26%)p 2.54( 71.66%)d 0.00( 0.09%) 0.0000 0.5313 -0.0164 0.0017 -0.1543 0.0055 -0.8319 -0.0220 -0.0107 -0.0006 0.0113 0.0000 0.0003 -0.0236 -0.0131 ( 51.40%) 0.7169* C 2 s( 32.86%)p 2.04( 67.08%)d 0.00( 0.06%) 0.0000 0.5733 -0.0018 -0.0004 0.1756 0.0026 0.7999 -0.0017 0.0091 0.0001 0.0093 -0.0005 0.0006 -0.0179 -0.0127 8. (1.93061) BD ( 1) C 1- H 17 ( 65.16%) 0.8072* C 1 s( 22.82%)p 3.38( 77.09%)d 0.00( 0.09%) 0.0000 0.4777 0.0064 -0.0004 -0.4044 0.0204 0.3879 0.0170 -0.6754 0.0028 -0.0103 0.0233 -0.0084 0.0033 0.0112 ( 34.84%) 0.5903* H 17 s(100.00%) 1.0000 0.0006 9. (1.92431) BD ( 1) C 1- H 18 ( 65.21%) 0.8075* C 1 s( 22.44%)p 3.45( 77.47%)d 0.00( 0.09%) 0.0000 0.4737 0.0068 -0.0004 -0.3291 0.0191 0.3532 0.0174 0.7355 -0.0040 -0.0078 -0.0215 0.0078 0.0015 0.0166 ( 34.79%) 0.5899* H 18 s(100.00%) 1.0000 0.0004 10. (1.98897) BD ( 1) C 1- H 19 ( 64.46%) 0.8029* C 1 s( 26.47%)p 2.77( 73.45%)d 0.00( 0.08%) 0.0000 0.5145 0.0001 -0.0007 0.8382 -0.0141 0.1727 0.0199 -0.0390 0.0005 0.0056 -0.0020 0.0002 0.0222 -0.0152 ( 35.54%) 0.5961* H 19 s(100.00%) 1.0000 0.0010 11. (1.98758) BD ( 1) C 2- C 3 ( 51.57%) 0.7181* C 2 s( 33.08%)p 2.02( 66.86%)d 0.00( 0.06%) 0.0000 0.5751 -0.0003 0.0003 0.6088 0.0000 -0.5456 0.0052 -0.0184 -0.0004 -0.0199 -0.0010 0.0005 0.0017 -0.0127 ( 48.43%) 0.6959* C 3 s( 28.33%)p 2.53( 71.58%)d 0.00( 0.09%) 0.0000 0.5320 -0.0167 -0.0013 -0.6469 -0.0171 0.5410 0.0103 0.0649 0.0052 -0.0260 -0.0013 0.0009 0.0029 -0.0128 12. (1.98492) BD ( 1) C 2- C 7 ( 51.06%) 0.7146* C 2 s( 34.00%)p 1.94( 65.94%)d 0.00( 0.05%) 0.0000 0.5831 0.0011 0.0001 -0.7731 0.0092 -0.2482 -0.0039 0.0039 0.0000 0.0113 -0.0010 0.0000 0.0162 -0.0127 ( 48.94%) 0.6996* C 7 s( 27.77%)p 2.60( 72.15%)d 0.00( 0.08%) 0.0000 0.5266 -0.0189 -0.0012 0.7804 0.0154 0.3269 0.0061 -0.0731 -0.0069 0.0157 -0.0010 -0.0005 0.0201 -0.0123 13. (1.98651) BD ( 1) C 3- H 4 ( 64.37%) 0.8023* C 3 s( 26.16%)p 2.82( 73.77%)d 0.00( 0.08%) 0.0000 0.5114 0.0014 0.0005 -0.2476 0.0252 -0.8126 0.0012 0.1243 0.0004 0.0156 -0.0038 -0.0046 -0.0166 -0.0145 ( 35.63%) 0.5969* H 4 s(100.00%) 1.0000 0.0009 14. (1.91124) BD ( 1) C 3- H 5 ( 65.24%) 0.8077* C 3 s( 21.71%)p 3.60( 78.20%)d 0.00( 0.09%) 0.0000 0.4659 0.0078 0.0003 0.3527 0.0094 0.0621 -0.0205 -0.8082 0.0056 0.0021 -0.0122 -0.0134 0.0027 0.0240 ( 34.76%) 0.5895* H 5 s(100.00%) 1.0000 0.0002 15. (1.94888) BD ( 1) C 3- H 6 ( 64.97%) 0.8061* C 3 s( 23.80%)p 3.20( 76.12%)d 0.00( 0.08%) 0.0000 0.4878 0.0046 0.0004 0.6272 0.0027 0.2031 -0.0254 0.5709 -0.0029 0.0116 0.0189 0.0149 0.0097 0.0032 ( 35.03%) 0.5918* H 6 s(100.00%) 1.0000 0.0007 16. (1.98265) BD ( 1) C 7- C 8 ( 53.50%) 0.7314* C 7 s( 30.75%)p 2.25( 69.21%)d 0.00( 0.03%) 0.0000 0.5545 -0.0109 -0.0019 -0.6147 0.0000 0.5485 -0.0088 -0.1151 -0.0046 -0.0155 0.0011 -0.0037 -0.0007 -0.0095 ( 46.50%) 0.6819* C 8 s( 25.32%)p 2.95( 74.62%)d 0.00( 0.06%) 0.0000 0.5031 -0.0122 0.0013 0.6654 0.0062 -0.5386 -0.0117 0.1146 0.0031 -0.0202 0.0042 -0.0036 0.0054 -0.0118 17. (1.93574) BD ( 1) C 7- H 15 ( 65.10%) 0.8068* C 7 s( 22.13%)p 3.51( 77.78%)d 0.00( 0.09%) 0.0000 0.4703 0.0106 0.0016 -0.0821 -0.0141 -0.6828 0.0082 -0.5519 0.0066 -0.0006 -0.0058 0.0228 -0.0173 0.0001 ( 34.90%) 0.5908* H 15 s(100.00%) 1.0000 0.0033 18. (1.88150) BD ( 1) C 7- H 16 ( 65.42%) 0.8088* C 7 s( 19.42%)p 4.14( 80.48%)d 0.01( 0.10%) 0.0000 0.4404 0.0155 0.0016 -0.0715 -0.0145 -0.3524 -0.0036 0.8217 -0.0083 -0.0004 0.0098 -0.0180 -0.0040 0.0239 ( 34.58%) 0.5880* H 16 s(100.00%) 1.0000 0.0031 19. (1.98668) BD ( 1) C 8- C 9 ( 52.53%) 0.7248* C 8 s( 28.30%)p 2.53( 71.66%)d 0.00( 0.04%) 0.0000 0.5318 -0.0118 0.0012 -0.7407 -0.0072 -0.4022 0.0127 0.0775 -0.0023 0.0159 -0.0032 -0.0023 0.0060 -0.0103 ( 47.47%) 0.6890* C 9 s( 27.32%)p 2.66( 72.62%)d 0.00( 0.06%) 0.0000 0.5225 -0.0142 0.0022 0.7546 0.0063 0.3884 0.0183 -0.0739 -0.0039 0.0163 -0.0031 -0.0016 0.0130 -0.0121 20. (1.98005) BD ( 1) C 8- H 13 ( 62.64%) 0.7914* C 8 s( 23.26%)p 3.29( 76.65%)d 0.00( 0.09%) 0.0000 0.4822 0.0096 -0.0010 0.0573 -0.0149 0.6453 0.0051 0.5885 -0.0140 0.0041 0.0049 0.0253 -0.0126 0.0059 ( 37.36%) 0.6113* H 13 s(100.00%) 1.0000 0.0020 21. (1.97729) BD ( 1) C 8- H 14 ( 62.77%) 0.7923* C 8 s( 23.13%)p 3.32( 76.78%)d 0.00( 0.09%) 0.0000 0.4809 0.0099 -0.0011 0.0662 -0.0146 0.3605 0.0099 -0.7956 0.0104 0.0019 -0.0067 -0.0181 -0.0031 0.0219 ( 37.23%) 0.6101* H 14 s(100.00%) 1.0000 0.0023 22. (1.98690) BD ( 1) C 9- H 10 ( 63.26%) 0.7953* C 9 s( 24.44%)p 3.09( 75.48%)d 0.00( 0.08%) 0.0000 0.4943 0.0010 -0.0007 -0.6458 -0.0031 0.5670 -0.0165 -0.1265 0.0034 -0.0237 0.0053 -0.0054 0.0006 -0.0137 ( 36.74%) 0.6062* H 10 s(100.00%) 1.0000 0.0001 23. (1.98997) BD ( 1) C 9- H 11 ( 62.23%) 0.7889* C 9 s( 24.13%)p 3.14( 75.79%)d 0.00( 0.09%) 0.0000 0.4912 0.0051 -0.0005 -0.0689 -0.0207 -0.6376 0.0002 -0.5883 0.0055 0.0016 0.0007 0.0256 -0.0129 0.0057 ( 37.77%) 0.6146* H 11 s(100.00%) 1.0000 0.0007 24. (1.99014) BD ( 1) C 9- H 12 ( 62.19%) 0.7886* C 9 s( 24.10%)p 3.15( 75.81%)d 0.00( 0.09%) 0.0000 0.4909 0.0051 -0.0005 -0.0836 -0.0207 -0.3457 -0.0023 0.7945 -0.0054 0.0015 -0.0021 -0.0184 -0.0032 0.0225 ( 37.81%) 0.6149* H 12 s(100.00%) 1.0000 0.0007 ---------------- non-Lewis ---------------------------------------------------- 25. (0.42125) LV ( 1) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0031 0.0003 0.0001 0.0126 0.0040 -0.0164 0.0019 0.9994 0.0286 -0.0001 -0.0017 -0.0021 -0.0006 0.0016 26. (0.01612) BD*( 1) C 1- C 2 ( 51.40%) 0.7169* C 1 s( 28.26%)p 2.54( 71.66%)d 0.00( 0.09%) 0.0000 -0.5313 0.0164 -0.0017 0.1543 -0.0055 0.8319 0.0220 0.0107 0.0006 -0.0113 0.0000 -0.0003 0.0236 0.0131 ( 48.60%) -0.6971* C 2 s( 32.86%)p 2.04( 67.08%)d 0.00( 0.06%) 0.0000 -0.5733 0.0018 0.0004 -0.1756 -0.0026 -0.7999 0.0017 -0.0091 -0.0001 -0.0093 0.0005 -0.0006 0.0179 0.0127 27. (0.00578) BD*( 1) C 1- H 17 ( 34.84%) 0.5903* C 1 s( 22.82%)p 3.38( 77.09%)d 0.00( 0.09%) 0.0000 -0.4777 -0.0064 0.0004 0.4044 -0.0204 -0.3879 -0.0170 0.6754 -0.0028 0.0103 -0.0233 0.0084 -0.0033 -0.0112 ( 65.16%) -0.8072* H 17 s(100.00%) -1.0000 -0.0006 28. (0.00488) BD*( 1) C 1- H 18 ( 34.79%) 0.5899* C 1 s( 22.44%)p 3.45( 77.47%)d 0.00( 0.09%) 0.0000 -0.4737 -0.0068 0.0004 0.3291 -0.0191 -0.3532 -0.0174 -0.7355 0.0040 0.0078 0.0215 -0.0078 -0.0015 -0.0166 ( 65.21%) -0.8075* H 18 s(100.00%) -1.0000 -0.0004 29. (0.00559) BD*( 1) C 1- H 19 ( 35.54%) 0.5961* C 1 s( 26.47%)p 2.77( 73.45%)d 0.00( 0.08%) 0.0000 -0.5145 -0.0001 0.0007 -0.8382 0.0141 -0.1727 -0.0199 0.0390 -0.0005 -0.0056 0.0020 -0.0002 -0.0222 0.0152 ( 64.46%) -0.8029* H 19 s(100.00%) -1.0000 -0.0010 30. (0.01319) BD*( 1) C 2- C 3 ( 48.43%) 0.6959* C 2 s( 33.08%)p 2.02( 66.86%)d 0.00( 0.06%) 0.0000 0.5751 -0.0003 0.0003 0.6088 0.0000 -0.5456 0.0052 -0.0184 -0.0004 -0.0199 -0.0010 0.0005 0.0017 -0.0127 ( 51.57%) -0.7181* C 3 s( 28.33%)p 2.53( 71.58%)d 0.00( 0.09%) 0.0000 0.5320 -0.0167 -0.0013 -0.6469 -0.0171 0.5410 0.0103 0.0649 0.0052 -0.0260 -0.0013 0.0009 0.0029 -0.0128 31. (0.02317) BD*( 1) C 2- C 7 ( 48.94%) 0.6996* C 2 s( 34.00%)p 1.94( 65.94%)d 0.00( 0.05%) 0.0000 0.5831 0.0011 0.0001 -0.7731 0.0092 -0.2482 -0.0039 0.0039 0.0000 0.0113 -0.0010 0.0000 0.0162 -0.0127 ( 51.06%) -0.7146* C 7 s( 27.77%)p 2.60( 72.15%)d 0.00( 0.08%) 0.0000 0.5266 -0.0189 -0.0012 0.7804 0.0154 0.3269 0.0061 -0.0731 -0.0069 0.0157 -0.0010 -0.0005 0.0201 -0.0123 32. (0.00592) BD*( 1) C 3- H 4 ( 35.63%) 0.5969* C 3 s( 26.16%)p 2.82( 73.77%)d 0.00( 0.08%) 0.0000 -0.5114 -0.0014 -0.0005 0.2476 -0.0252 0.8126 -0.0012 -0.1243 -0.0004 -0.0156 0.0038 0.0046 0.0166 0.0145 ( 64.37%) -0.8023* H 4 s(100.00%) -1.0000 -0.0009 33. (0.00412) BD*( 1) C 3- H 5 ( 34.76%) 0.5895* C 3 s( 21.71%)p 3.60( 78.20%)d 0.00( 0.09%) 0.0000 -0.4659 -0.0078 -0.0003 -0.3527 -0.0094 -0.0621 0.0205 0.8082 -0.0056 -0.0021 0.0122 0.0134 -0.0027 -0.0240 ( 65.24%) -0.8077* H 5 s(100.00%) -1.0000 -0.0002 34. (0.00535) BD*( 1) C 3- H 6 ( 35.03%) 0.5918* C 3 s( 23.80%)p 3.20( 76.12%)d 0.00( 0.08%) 0.0000 -0.4878 -0.0046 -0.0004 -0.6272 -0.0027 -0.2031 0.0254 -0.5709 0.0029 -0.0116 -0.0189 -0.0149 -0.0097 -0.0032 ( 64.97%) -0.8061* H 6 s(100.00%) -1.0000 -0.0007 35. (0.01661) BD*( 1) C 7- C 8 ( 46.50%) 0.6819* C 7 s( 30.75%)p 2.25( 69.21%)d 0.00( 0.03%) 0.0000 0.5545 -0.0109 -0.0019 -0.6147 0.0000 0.5485 -0.0088 -0.1151 -0.0046 -0.0155 0.0011 -0.0037 -0.0007 -0.0095 ( 53.50%) -0.7314* C 8 s( 25.32%)p 2.95( 74.62%)d 0.00( 0.06%) 0.0000 0.5031 -0.0122 0.0013 0.6654 0.0062 -0.5386 -0.0117 0.1146 0.0031 -0.0202 0.0042 -0.0036 0.0054 -0.0118 36. (0.01446) BD*( 1) C 7- H 15 ( 34.90%) 0.5908* C 7 s( 22.13%)p 3.51( 77.78%)d 0.00( 0.09%) 0.0000 -0.4703 -0.0106 -0.0016 0.0821 0.0141 0.6828 -0.0082 0.5519 -0.0066 0.0006 0.0058 -0.0228 0.0173 -0.0001 ( 65.10%) -0.8068* H 15 s(100.00%) -1.0000 -0.0033 37. (0.01329) BD*( 1) C 7- H 16 ( 34.58%) 0.5880* C 7 s( 19.42%)p 4.14( 80.48%)d 0.01( 0.10%) 0.0000 -0.4404 -0.0155 -0.0016 0.0715 0.0145 0.3524 0.0036 -0.8217 0.0083 0.0004 -0.0098 0.0180 0.0040 -0.0239 ( 65.42%) -0.8088* H 16 s(100.00%) -1.0000 -0.0031 38. (0.00390) BD*( 1) C 8- C 9 ( 47.47%) 0.6890* C 8 s( 28.30%)p 2.53( 71.66%)d 0.00( 0.04%) 0.0000 -0.5318 0.0118 -0.0012 0.7407 0.0072 0.4022 -0.0127 -0.0775 0.0023 -0.0159 0.0032 0.0023 -0.0060 0.0103 ( 52.53%) -0.7248* C 9 s( 27.32%)p 2.66( 72.62%)d 0.00( 0.06%) 0.0000 -0.5225 0.0142 -0.0022 -0.7546 -0.0063 -0.3884 -0.0183 0.0739 0.0039 -0.0163 0.0031 0.0016 -0.0130 0.0121 39. (0.01239) BD*( 1) C 8- H 13 ( 37.36%) 0.6113* C 8 s( 23.26%)p 3.29( 76.65%)d 0.00( 0.09%) 0.0000 -0.4822 -0.0096 0.0010 -0.0573 0.0149 -0.6453 -0.0051 -0.5885 0.0140 -0.0041 -0.0049 -0.0253 0.0126 -0.0059 ( 62.64%) -0.7914* H 13 s(100.00%) -1.0000 -0.0020 40. (0.01262) BD*( 1) C 8- H 14 ( 37.23%) 0.6101* C 8 s( 23.13%)p 3.32( 76.78%)d 0.00( 0.09%) 0.0000 -0.4809 -0.0099 0.0011 -0.0662 0.0146 -0.3605 -0.0099 0.7956 -0.0104 -0.0019 0.0067 0.0181 0.0031 -0.0219 ( 62.77%) -0.7923* H 14 s(100.00%) -1.0000 -0.0023 41. (0.00370) BD*( 1) C 9- H 10 ( 36.74%) 0.6062* C 9 s( 24.44%)p 3.09( 75.48%)d 0.00( 0.08%) 0.0000 -0.4943 -0.0010 0.0007 0.6458 0.0031 -0.5670 0.0165 0.1265 -0.0034 0.0237 -0.0053 0.0054 -0.0006 0.0137 ( 63.26%) -0.7953* H 10 s(100.00%) -1.0000 -0.0001 42. (0.00626) BD*( 1) C 9- H 11 ( 37.77%) 0.6146* C 9 s( 24.13%)p 3.14( 75.79%)d 0.00( 0.09%) 0.0000 -0.4912 -0.0051 0.0005 0.0689 0.0207 0.6376 -0.0002 0.5883 -0.0055 -0.0016 -0.0007 -0.0256 0.0129 -0.0057 ( 62.23%) -0.7889* H 11 s(100.00%) -1.0000 -0.0007 43. (0.00627) BD*( 1) C 9- H 12 ( 37.81%) 0.6149* C 9 s( 24.10%)p 3.15( 75.81%)d 0.00( 0.09%) 0.0000 -0.4909 -0.0051 0.0005 0.0836 0.0207 0.3457 0.0023 -0.7945 0.0054 -0.0015 0.0021 0.0184 0.0032 -0.0225 ( 62.19%) -0.7886* H 12 s(100.00%) -1.0000 -0.0007 44. (0.00306) RY ( 1) C 1 s( 0.36%)p99.99( 94.01%)d15.50( 5.63%) 0.0000 0.0104 0.0590 0.0066 -0.0326 -0.9440 0.0000 0.2122 0.0011 0.0526 0.2013 -0.0033 -0.0066 0.1131 -0.0543 45. (0.00031) RY ( 2) C 1 s( 32.17%)p 1.94( 62.39%)d 0.17( 5.44%) 0.0000 -0.0130 0.5561 0.1109 0.0041 0.2178 -0.0319 0.7584 -0.0004 0.0137 0.1544 0.0370 -0.0156 -0.1684 0.0253 46. (0.00017) RY ( 3) C 1 s( 0.04%)p99.99( 66.17%)d99.99( 33.80%) 0.0000 -0.0006 0.0184 -0.0039 -0.0026 -0.0268 -0.0011 0.0268 -0.0123 -0.8124 0.0421 -0.0588 0.5746 0.0512 0.0002 47. (0.00007) RY ( 4) C 1 s( 45.03%)p 0.65( 29.11%)d 0.57( 25.87%) 48. (0.00002) RY ( 5) C 1 s( 3.25%)p 5.73( 18.63%)d24.03( 78.12%) 49. (0.00000) RY ( 6) C 1 s( 7.26%)p 1.01( 7.30%)d11.77( 85.44%) 50. (0.00000) RY ( 7) C 1 s( 23.53%)p 0.10( 2.41%)d 3.15( 74.06%) 51. (0.00000) RY ( 8) C 1 s( 28.02%)p 0.09( 2.43%)d 2.48( 69.55%) 52. (0.00000) RY ( 9) C 1 s( 4.19%)p 3.88( 16.28%)d18.96( 79.53%) 53. (0.00000) RY (10) C 1 s( 56.16%)p 0.03( 1.60%)d 0.75( 42.23%) 54. (0.00294) RY ( 1) C 2 s( 0.02%)p99.99( 95.66%)d99.99( 4.32%) 0.0000 -0.0008 0.0115 -0.0092 0.0071 0.0861 -0.0083 -0.9742 0.0013 -0.0012 0.1497 0.0021 0.0093 -0.1437 0.0016 55. (0.00198) RY ( 2) C 2 s( 0.01%)p 1.00( 92.60%)d 0.08( 7.39%) 0.0000 -0.0066 0.0068 -0.0024 0.0120 0.9554 -0.0013 0.1075 -0.0031 -0.0383 0.2504 -0.0072 -0.0116 0.1049 0.0033 56. (0.00068) RY ( 3) C 2 s( 0.37%)p 0.05( 0.02%)d99.99( 99.61%) 0.0000 0.0022 0.0603 0.0071 -0.0023 0.0121 -0.0010 0.0054 -0.0029 -0.0021 -0.0494 -0.7675 -0.6087 -0.1259 0.1349 57. (0.00064) RY ( 4) C 2 s( 0.05%)p 3.70( 0.17%)d99.99( 99.78%) 0.0000 0.0020 0.0216 0.0017 0.0020 -0.0236 -0.0001 0.0096 -0.0005 0.0331 0.0846 -0.6025 0.7763 0.0537 0.1482 58. (0.00058) RY ( 5) C 2 s( 9.93%)p 0.36( 3.58%)d 8.71( 86.49%) 0.0000 0.0000 0.3150 0.0097 0.0128 -0.0621 0.0190 -0.1516 -0.0018 0.0918 -0.0836 -0.0472 -0.1000 0.9194 -0.0199 59. (0.00050) RY ( 6) C 2 s( 45.89%)p 0.09( 4.27%)d 1.09( 49.84%) 0.0000 -0.0020 0.6774 0.0053 -0.0138 0.1956 0.0058 -0.0333 0.0011 -0.0556 -0.6405 0.0369 0.1178 -0.2636 -0.0592 60. (0.00038) RY ( 7) C 2 s( 42.41%)p 0.13( 5.56%)d 1.23( 52.03%) 0.0000 -0.0009 0.6510 -0.0180 0.0098 -0.1779 -0.0125 0.1225 -0.0026 0.0933 0.6921 0.0443 -0.0391 -0.1651 -0.1024 61. (0.00002) RY ( 8) C 2 s( 0.87%)p71.70( 62.06%)d42.84( 37.08%) 62. (0.00001) RY ( 9) C 2 s( 3.19%)p11.34( 36.17%)d19.01( 60.64%) 63. (0.00000) RY (10) C 2 s( 97.32%)p 0.00( 0.02%)d 0.03( 2.67%) 64. (0.00359) RY ( 1) C 3 s( 0.05%)p99.99( 95.27%)d84.98( 4.67%) 0.0000 0.0056 0.0222 -0.0049 0.0192 0.6310 0.0233 0.7441 0.0006 0.0082 -0.0144 -0.0126 -0.0104 -0.2118 -0.0369 65. (0.00025) RY ( 2) C 3 s( 20.98%)p 3.07( 64.45%)d 0.69( 14.57%) 0.0000 -0.0087 0.4485 -0.0925 -0.0236 0.4838 0.0138 -0.4245 -0.0020 -0.4791 -0.1613 0.3147 -0.1260 -0.0100 -0.0682 66. (0.00014) RY ( 3) C 3 s( 9.83%)p 6.07( 59.68%)d 3.10( 30.49%) 0.0000 -0.0091 0.3045 -0.0741 -0.0123 0.3354 0.0060 -0.3149 0.0158 0.6202 -0.1930 -0.4196 0.2394 -0.0544 0.1770 67. (0.00006) RY ( 4) C 3 s( 39.60%)p 0.58( 22.94%)d 0.95( 37.46%) 68. (0.00004) RY ( 5) C 3 s( 0.74%)p36.97( 27.45%)d96.73( 71.81%) 69. (0.00002) RY ( 6) C 3 s( 13.55%)p 0.86( 11.71%)d 5.51( 74.74%) 70. (0.00001) RY ( 7) C 3 s( 50.65%)p 0.12( 6.11%)d 0.85( 43.24%) 71. (0.00000) RY ( 8) C 3 s( 2.67%)p 2.54( 6.77%)d33.92( 90.56%) 72. (0.00000) RY ( 9) C 3 s( 54.60%)p 0.04( 2.08%)d 0.79( 43.32%) 73. (0.00000) RY (10) C 3 s( 7.32%)p 0.53( 3.87%)d12.12( 88.80%) 74. (0.00051) RY ( 1) H 4 s(100.00%) -0.0009 1.0000 75. (0.00040) RY ( 1) H 5 s(100.00%) -0.0002 1.0000 76. (0.00049) RY ( 1) H 6 s(100.00%) -0.0007 1.0000 77. (0.00368) RY ( 1) C 7 s( 0.11%)p99.99( 94.49%)d50.19( 5.40%) 0.0000 -0.0006 0.0327 0.0024 -0.0019 -0.4215 0.0212 0.8432 0.0087 0.2360 0.1485 -0.0392 0.0805 -0.1548 0.0047 78. (0.00175) RY ( 2) C 7 s( 19.78%)p 3.17( 62.69%)d 0.89( 17.53%) 0.0000 0.0051 0.4414 -0.0540 0.0012 0.7274 0.0069 0.3104 0.0006 -0.0377 -0.1258 -0.0030 -0.0307 -0.3865 0.0953 79. (0.00136) RY ( 3) C 7 s( 0.09%)p99.99( 72.60%)d99.99( 27.32%) 0.0000 -0.0062 0.0283 -0.0036 -0.0017 -0.1569 -0.0012 0.1813 -0.0254 -0.8172 0.1025 0.2703 -0.3899 0.0060 0.1936 80. (0.00022) RY ( 4) C 7 s( 77.50%)p 0.10( 7.84%)d 0.19( 14.66%) 0.0000 0.0021 0.8099 -0.3451 0.0047 -0.2562 0.0146 -0.1088 -0.0083 0.0237 0.0474 -0.0497 -0.0077 0.3590 -0.1137 81. (0.00008) RY ( 5) C 7 s( 11.81%)p 2.08( 24.55%)d 5.39( 63.65%) 82. (0.00008) RY ( 6) C 7 s( 3.28%)p 3.24( 10.62%)d26.25( 86.10%) 83. (0.00004) RY ( 7) C 7 s( 0.71%)p 7.95( 5.64%)d99.99( 93.66%) 84. (0.00002) RY ( 8) C 7 s( 0.39%)p47.76( 18.56%)d99.99( 81.05%) 85. (0.00001) RY ( 9) C 7 s( 55.40%)p 0.03( 1.70%)d 0.77( 42.90%) 86. (0.00000) RY (10) C 7 s( 30.86%)p 0.06( 1.70%)d 2.19( 67.44%) 87. (0.00316) RY ( 1) C 8 s( 0.07%)p99.99( 90.46%)d99.99( 9.47%) 0.0000 0.0001 0.0257 0.0047 -0.0003 -0.0448 -0.0070 -0.2420 -0.0264 -0.9183 0.0041 0.0476 0.2786 -0.0640 -0.1034 88. (0.00223) RY ( 2) C 8 s( 6.01%)p15.00( 90.12%)d 0.64( 3.87%) 0.0000 -0.0078 0.2422 0.0369 -0.0043 -0.8139 -0.0156 -0.4618 0.0054 0.1585 -0.0648 0.0001 -0.0461 -0.1682 0.0642 89. (0.00069) RY ( 3) C 8 s( 10.59%)p 4.92( 52.12%)d 3.52( 37.29%) 0.0000 0.0111 0.3193 0.0618 -0.0043 0.4900 -0.0066 -0.5168 0.0021 0.1180 0.3815 -0.0731 -0.0470 -0.4409 0.1593 90. (0.00023) RY ( 4) C 8 s( 0.30%)p12.52( 3.72%)d99.99( 95.98%) 0.0000 0.0024 0.0206 0.0504 -0.0041 0.0651 0.0086 -0.1478 0.0133 -0.1041 -0.2495 -0.8897 -0.2497 0.2072 0.0256 91. (0.00022) RY ( 5) C 8 s( 7.77%)p 5.88( 45.69%)d 5.99( 46.55%) 0.0000 -0.0097 0.2214 -0.1691 0.0215 -0.2395 -0.0282 0.6119 0.0070 -0.1540 0.3696 -0.3033 -0.0164 -0.4461 0.1940 92. (0.00009) RY ( 6) C 8 s( 58.16%)p 0.04( 2.08%)d 0.68( 39.75%) 93. (0.00001) RY ( 7) C 8 s( 43.58%)p 0.04( 1.79%)d 1.25( 54.63%) 94. (0.00000) RY ( 8) C 8 s( 23.85%)p 0.24( 5.79%)d 2.95( 70.35%) 95. (0.00000) RY ( 9) C 8 s( 47.90%)p 0.01( 0.66%)d 1.07( 51.43%) 96. (0.00000) RY (10) C 8 s( 1.75%)p 4.50( 7.86%)d51.70( 90.39%) 97. (0.00226) RY ( 1) C 9 s( 2.71%)p32.98( 89.53%)d 2.86( 7.76%) 0.0000 -0.0112 0.1632 0.0200 -0.0135 -0.6080 0.0216 0.7158 -0.0039 -0.1120 0.1902 -0.0343 -0.0003 -0.1871 0.0721 98. (0.00183) RY ( 2) C 9 s( 0.00%)p 1.00( 88.35%)d 0.13( 11.65%) 0.0000 -0.0005 0.0035 0.0011 -0.0007 -0.0156 -0.0027 -0.1578 -0.0169 -0.9263 -0.0301 -0.2019 -0.2516 0.0483 0.0959 99. (0.00017) RY ( 3) C 9 s( 7.68%)p11.65( 89.39%)d 0.38( 2.94%) 0.0000 0.0133 0.0904 0.2615 -0.0242 0.7158 -0.0180 0.6053 0.0038 -0.1193 0.0126 0.0114 -0.0037 0.1396 -0.0978 100. (0.00012) RY ( 4) C 9 s( 71.50%)p 0.07( 5.19%)d 0.33( 23.31%) 0.0000 -0.0012 0.8051 0.2586 0.0136 -0.1615 0.0002 -0.1574 -0.0001 0.0290 -0.1318 0.0273 0.0351 0.4378 -0.1487 101. (0.00001) RY ( 5) C 9 s( 1.87%)p 2.48( 4.64%)d50.04( 93.49%) 102. (0.00001) RY ( 6) C 9 s( 29.01%)p 0.32( 9.32%)d 2.13( 61.67%) 103. (0.00000) RY ( 7) C 9 s( 7.81%)p 0.12( 0.91%)d11.69( 91.28%) 104. (0.00000) RY ( 8) C 9 s( 2.10%)p 0.76( 1.60%)d45.85( 96.30%) 105. (0.00000) RY ( 9) C 9 s( 74.83%)p 0.07( 5.09%)d 0.27( 20.08%) 106. (0.00000) RY (10) C 9 s( 2.49%)p 2.52( 6.29%)d36.59( 91.21%) 107. (0.00049) RY ( 1) H 10 s(100.00%) -0.0001 1.0000 108. (0.00076) RY ( 1) H 11 s(100.00%) -0.0007 1.0000 109. (0.00076) RY ( 1) H 12 s(100.00%) -0.0007 1.0000 110. (0.00131) RY ( 1) H 13 s(100.00%) -0.0020 1.0000 111. (0.00130) RY ( 1) H 14 s(100.00%) -0.0023 1.0000 112. (0.00126) RY ( 1) H 15 s(100.00%) -0.0033 1.0000 113. (0.00126) RY ( 1) H 16 s(100.00%) -0.0031 1.0000 114. (0.00040) RY ( 1) H 17 s(100.00%) -0.0006 1.0000 115. (0.00035) RY ( 1) H 18 s(100.00%) -0.0004 1.0000 116. (0.00055) RY ( 1) H 19 s(100.00%) -0.0010 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 7. BD ( 1) C 1- C 2 90.6 258.1 90.6 259.2 1.1 -- -- -- 8. BD ( 1) C 1- H 17 138.4 137.7 140.1 137.3 1.7 -- -- -- 9. BD ( 1) C 1- H 18 34.9 134.9 33.4 134.3 1.5 -- -- -- 11. BD ( 1) C 2- C 3 92.6 318.7 91.4 318.2 1.3 86.0 139.7 1.6 12. BD ( 1) C 2- C 7 87.7 199.3 89.4 198.6 1.8 94.3 21.4 2.9 15. BD ( 1) C 3- H 6 51.3 18.9 49.6 18.7 1.7 -- -- -- 16. BD ( 1) C 7- C 8 97.3 140.3 97.8 137.9 2.5 -- -- -- 17. BD ( 1) C 7- H 15 125.7 265.0 128.2 264.3 2.5 -- -- -- 18. BD ( 1) C 7- H 16 24.6 264.7 23.7 262.1 1.4 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 7. BD ( 1) C 1- C 2 32. BD*( 1) C 3- H 4 1.27 1.08 0.033 7. BD ( 1) C 1- C 2 36. BD*( 1) C 7- H 15 0.84 1.05 0.026 7. BD ( 1) C 1- C 2 64. RY ( 1) C 3 1.12 1.39 0.035 7. BD ( 1) C 1- C 2 77. RY ( 1) C 7 1.30 1.47 0.039 8. BD ( 1) C 1- H 17 25. LV ( 1) C 2 13.78 0.34 0.061 8. BD ( 1) C 1- H 17 30. BD*( 1) C 2- C 3 1.85 0.90 0.036 9. BD ( 1) C 1- H 18 25. LV ( 1) C 2 15.32 0.34 0.064 9. BD ( 1) C 1- H 18 30. BD*( 1) C 2- C 3 1.67 0.90 0.035 10. BD ( 1) C 1- H 19 31. BD*( 1) C 2- C 7 3.65 0.92 0.052 11. BD ( 1) C 2- C 3 27. BD*( 1) C 1- H 17 0.55 1.04 0.021 11. BD ( 1) C 2- C 3 31. BD*( 1) C 2- C 7 0.51 1.04 0.021 11. BD ( 1) C 2- C 3 35. BD*( 1) C 7- C 8 1.97 1.01 0.040 11. BD ( 1) C 2- C 3 44. RY ( 1) C 1 0.98 1.46 0.034 11. BD ( 1) C 2- C 3 77. RY ( 1) C 7 1.42 1.47 0.041 12. BD ( 1) C 2- C 7 29. BD*( 1) C 1- H 19 1.25 1.08 0.033 12. BD ( 1) C 2- C 7 34. BD*( 1) C 3- H 6 0.69 1.05 0.024 12. BD ( 1) C 2- C 7 35. BD*( 1) C 7- C 8 0.74 1.01 0.024 12. BD ( 1) C 2- C 7 38. BD*( 1) C 8- C 9 0.80 1.04 0.026 12. BD ( 1) C 2- C 7 44. RY ( 1) C 1 0.80 1.46 0.031 12. BD ( 1) C 2- C 7 64. RY ( 1) C 3 1.25 1.38 0.037 12. BD ( 1) C 2- C 7 88. RY ( 2) C 8 0.72 1.50 0.029 13. BD ( 1) C 3- H 4 26. BD*( 1) C 1- C 2 3.44 0.90 0.050 13. BD ( 1) C 3- H 4 55. RY ( 2) C 2 0.70 1.46 0.029 14. BD ( 1) C 3- H 5 25. LV ( 1) C 2 19.94 0.34 0.073 14. BD ( 1) C 3- H 5 31. BD*( 1) C 2- C 7 1.12 0.91 0.029 15. BD ( 1) C 3- H 6 25. LV ( 1) C 2 9.06 0.34 0.050 15. BD ( 1) C 3- H 6 31. BD*( 1) C 2- C 7 2.39 0.92 0.042 16. BD ( 1) C 7- C 8 30. BD*( 1) C 2- C 3 2.19 0.93 0.040 16. BD ( 1) C 7- C 8 31. BD*( 1) C 2- C 7 0.74 0.95 0.024 16. BD ( 1) C 7- C 8 36. BD*( 1) C 7- H 15 0.68 0.95 0.023 16. BD ( 1) C 7- C 8 37. BD*( 1) C 7- H 16 0.74 0.92 0.023 16. BD ( 1) C 7- C 8 41. BD*( 1) C 9- H 10 1.05 1.05 0.030 16. BD ( 1) C 7- C 8 54. RY ( 1) C 2 1.40 1.48 0.041 16. BD ( 1) C 7- C 8 97. RY ( 1) C 9 1.14 1.44 0.036 17. BD ( 1) C 7- H 15 25. LV ( 1) C 2 9.10 0.33 0.049 17. BD ( 1) C 7- H 15 26. BD*( 1) C 1- C 2 2.98 0.89 0.046 17. BD ( 1) C 7- H 15 39. BD*( 1) C 8- H 13 2.03 0.96 0.039 17. BD ( 1) C 7- H 15 87. RY ( 1) C 8 0.84 1.53 0.032 18. BD ( 1) C 7- H 16 25. LV ( 1) C 2 24.65 0.32 0.080 18. BD ( 1) C 7- H 16 26. BD*( 1) C 1- C 2 1.26 0.89 0.030 18. BD ( 1) C 7- H 16 40. BD*( 1) C 8- H 14 2.27 0.96 0.042 18. BD ( 1) C 7- H 16 87. RY ( 1) C 8 0.96 1.52 0.034 19. BD ( 1) C 8- C 9 31. BD*( 1) C 2- C 7 3.11 0.91 0.047 19. BD ( 1) C 8- C 9 35. BD*( 1) C 7- C 8 0.51 0.87 0.019 19. BD ( 1) C 8- C 9 39. BD*( 1) C 8- H 13 0.60 0.96 0.021 19. BD ( 1) C 8- C 9 40. BD*( 1) C 8- H 14 0.59 0.96 0.021 19. BD ( 1) C 8- C 9 78. RY ( 2) C 7 1.22 1.64 0.040 20. BD ( 1) C 8- H 13 36. BD*( 1) C 7- H 15 3.02 0.87 0.046 20. BD ( 1) C 8- H 13 42. BD*( 1) C 9- H 11 2.30 0.95 0.042 20. BD ( 1) C 8- H 13 79. RY ( 3) C 7 0.57 1.62 0.027 20. BD ( 1) C 8- H 13 98. RY ( 2) C 9 0.72 1.35 0.028 21. BD ( 1) C 8- H 14 37. BD*( 1) C 7- H 16 3.08 0.83 0.045 21. BD ( 1) C 8- H 14 43. BD*( 1) C 9- H 12 2.32 0.95 0.042 21. BD ( 1) C 8- H 14 79. RY ( 3) C 7 0.66 1.62 0.029 21. BD ( 1) C 8- H 14 98. RY ( 2) C 9 0.76 1.35 0.029 22. BD ( 1) C 9- H 10 35. BD*( 1) C 7- C 8 3.44 0.80 0.047 22. BD ( 1) C 9- H 10 89. RY ( 3) C 8 0.54 1.72 0.027 23. BD ( 1) C 9- H 11 39. BD*( 1) C 8- H 13 2.51 0.90 0.042 24. BD ( 1) C 9- H 12 40. BD*( 1) C 8- H 14 2.51 0.90 0.042 24. BD ( 1) C 9- H 12 87. RY ( 1) C 8 0.51 1.46 0.024 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C6H13) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.39464 2. CR ( 1) C 2 2.00000 -10.50391 3. CR ( 1) C 3 1.99999 -10.39474 4. CR ( 1) C 7 1.99999 -10.39787 5. CR ( 1) C 8 1.99999 -10.35374 6. CR ( 1) C 9 1.99999 -10.31366 7. BD ( 1) C 1- C 2 1.98759 -0.80044 77(v),32(v),64(v),36(v) 8. BD ( 1) C 1- H 17 1.93061 -0.67085 25(v),30(v) 9. BD ( 1) C 1- H 18 1.92431 -0.67108 25(v),30(v) 10. BD ( 1) C 1- H 19 1.98897 -0.67564 31(v) 11. BD ( 1) C 2- C 3 1.98758 -0.79927 35(v),77(v),44(v),27(v) 31(g) 12. BD ( 1) C 2- C 7 1.98492 -0.79872 64(v),29(v),38(v),44(v) 35(g),88(v),34(v) 13. BD ( 1) C 3- H 4 1.98651 -0.67537 26(v),55(v) 14. BD ( 1) C 3- H 5 1.91124 -0.66908 25(v),31(v) 15. BD ( 1) C 3- H 6 1.94888 -0.67224 25(v),31(v) 16. BD ( 1) C 7- C 8 1.98265 -0.70248 30(v),54(v),97(v),41(v) 37(g),31(g),36(g) 17. BD ( 1) C 7- H 15 1.93574 -0.66128 25(v),26(v),39(v),87(v) 18. BD ( 1) C 7- H 16 1.88150 -0.65623 25(v),40(v),26(v),87(v) 19. BD ( 1) C 8- C 9 1.98668 -0.66049 31(v),78(v),39(g),40(g) 35(g) 20. BD ( 1) C 8- H 13 1.98005 -0.62319 36(v),42(v),98(v),79(v) 21. BD ( 1) C 8- H 14 1.97729 -0.62130 37(v),43(v),98(v),79(v) 22. BD ( 1) C 9- H 10 1.98690 -0.59137 35(v),89(v) 23. BD ( 1) C 9- H 11 1.98997 -0.59591 39(v) 24. BD ( 1) C 9- H 12 1.99014 -0.59616 40(v),87(v) ------ non-Lewis ---------------------------------- 25. LV ( 1) C 2 0.42125 -0.33219 26. BD*( 1) C 1- C 2 0.01612 0.22943 27. BD*( 1) C 1- H 17 0.00578 0.24139 28. BD*( 1) C 1- H 18 0.00488 0.23696 29. BD*( 1) C 1- H 19 0.00559 0.27861 30. BD*( 1) C 2- C 3 0.01319 0.22746 31. BD*( 1) C 2- C 7 0.02317 0.24570 32. BD*( 1) C 3- H 4 0.00592 0.27490 33. BD*( 1) C 3- H 5 0.00412 0.22832 34. BD*( 1) C 3- H 6 0.00535 0.25355 35. BD*( 1) C 7- C 8 0.01661 0.20753 36. BD*( 1) C 7- H 15 0.01446 0.24751 37. BD*( 1) C 7- H 16 0.01329 0.21285 38. BD*( 1) C 8- C 9 0.00390 0.24176 39. BD*( 1) C 8- H 13 0.01239 0.30017 40. BD*( 1) C 8- H 14 0.01262 0.29934 41. BD*( 1) C 9- H 10 0.00370 0.34425 42. BD*( 1) C 9- H 11 0.00626 0.32829 43. BD*( 1) C 9- H 12 0.00627 0.32762 44. RY ( 1) C 1 0.00306 0.66473 45. RY ( 2) C 1 0.00031 0.72858 46. RY ( 3) C 1 0.00017 0.92252 47. RY ( 4) C 1 0.00007 1.71351 48. RY ( 5) C 1 0.00002 1.54530 49. RY ( 6) C 1 0.00000 1.81625 50. RY ( 7) C 1 0.00000 2.19243 51. RY ( 8) C 1 0.00000 1.58372 52. RY ( 9) C 1 0.00000 1.45692 53. RY (10) C 1 0.00000 3.08484 54. RY ( 1) C 2 0.00294 0.77778 55. RY ( 2) C 2 0.00198 0.78435 56. RY ( 3) C 2 0.00068 1.67304 57. RY ( 4) C 2 0.00064 1.64878 58. RY ( 5) C 2 0.00058 1.94231 59. RY ( 6) C 2 0.00050 1.63471 60. RY ( 7) C 2 0.00038 1.67622 61. RY ( 8) C 2 0.00002 0.99854 62. RY ( 9) C 2 0.00001 1.31782 63. RY (10) C 2 0.00000 3.64065 64. RY ( 1) C 3 0.00359 0.58591 65. RY ( 2) C 3 0.00025 0.73863 66. RY ( 3) C 3 0.00014 0.96540 67. RY ( 4) C 3 0.00006 1.89547 68. RY ( 5) C 3 0.00004 1.45196 69. RY ( 6) C 3 0.00002 1.82438 70. RY ( 7) C 3 0.00001 1.62146 71. RY ( 8) C 3 0.00000 1.63589 72. RY ( 9) C 3 0.00000 3.08295 73. RY (10) C 3 0.00000 1.79557 74. RY ( 1) H 4 0.00051 0.48334 75. RY ( 1) H 5 0.00040 0.48614 76. RY ( 1) H 6 0.00049 0.48479 77. RY ( 1) C 7 0.00368 0.66845 78. RY ( 2) C 7 0.00175 0.97639 79. RY ( 3) C 7 0.00136 0.99536 80. RY ( 4) C 7 0.00022 1.69944 81. RY ( 5) C 7 0.00008 1.56634 82. RY ( 6) C 7 0.00008 1.64438 83. RY ( 7) C 7 0.00004 1.92582 84. RY ( 8) C 7 0.00002 1.59586 85. RY ( 9) C 7 0.00001 2.90037 86. RY (10) C 7 0.00000 2.47608 87. RY ( 1) C 8 0.00316 0.86775 88. RY ( 2) C 8 0.00223 0.70080 89. RY ( 3) C 8 0.00069 1.12374 90. RY ( 4) C 8 0.00023 1.69391 91. RY ( 5) C 8 0.00022 1.24344 92. RY ( 6) C 8 0.00009 2.12726 93. RY ( 7) C 8 0.00001 2.06529 94. RY ( 8) C 8 0.00000 2.22934 95. RY ( 9) C 8 0.00000 2.81716 96. RY (10) C 8 0.00000 1.82095 97. RY ( 1) C 9 0.00226 0.74090 98. RY ( 2) C 9 0.00183 0.72825 99. RY ( 3) C 9 0.00017 0.69778 100. RY ( 4) C 9 0.00012 1.51759 101. RY ( 5) C 9 0.00001 1.65148 102. RY ( 6) C 9 0.00001 1.57773 103. RY ( 7) C 9 0.00000 2.18503 104. RY ( 8) C 9 0.00000 1.90409 105. RY ( 9) C 9 0.00000 3.40236 106. RY (10) C 9 0.00000 1.88825 107. RY ( 1) H 10 0.00049 0.53017 108. RY ( 1) H 11 0.00076 0.54130 109. RY ( 1) H 12 0.00076 0.53882 110. RY ( 1) H 13 0.00131 0.54121 111. RY ( 1) H 14 0.00130 0.52894 112. RY ( 1) H 15 0.00126 0.50049 113. RY ( 1) H 16 0.00126 0.50935 114. RY ( 1) H 17 0.00040 0.52444 115. RY ( 1) H 18 0.00035 0.50830 116. RY ( 1) H 19 0.00055 0.47847 ------------------------------- Total Lewis 47.36151 ( 98.6698%) Valence non-Lewis 0.59486 ( 1.2393%) Rydberg non-Lewis 0.04362 ( 0.0909%) ------------------------------- Total unit 1 48.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 S 7 8 S 7 15 S 7 16 S 8 9 S 8 13 S 8 14 S 9 10 S 9 11 S 9 12 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C1 symmetry, 1 symmetry operator(s), 1 unique atom permutation(s) 2 initial TOPO matrices: NLS = 1; NBI = 1; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 2/2 0.07423026 2 2 0 29 0 1.018 1.000 2 20/24 0.06704335 23 29 -7 158 0 0.250 0.133 3 30/152 0.06623765 27 161 -32 0 0 0.035 0.016 QPNRT(30/152): D(0)=0.07424851; D(w)=0.06623765; dbmax=0.035; dbrms=0.016 Timing(sec): search=2.45; Gram matrix=0.28; minimize=0.02; other=0.20 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2. C 1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 3. C 0 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 4. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7. C 0 1 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 8. C 0 0 0 0 0 0 1 0 1 0 0 0 1 1 0 0 0 9. C 0 0 0 0 0 0 0 1 0 1 1 1 0 0 0 0 0 10. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 13. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 14. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 15. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 16. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 17. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 ---- --- --- 1. C 1 1 2. C 0 0 3. C 0 0 4. H 0 0 5. H 0 0 6. H 0 0 7. C 0 0 8. C 0 0 9. C 0 0 10. H 0 0 11. H 0 0 12. H 0 0 13. H 0 0 14. H 0 0 15. H 0 0 16. H 0 0 17. H 0 0 18. H 0 0 19. H 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 14.56 2 13.01 C 2- C 3, ( C 3- H 5) 3 11.55 C 2- C 7, ( C 7- H 16) 4 11.23 C 1- C 2, ( C 1- H 17) 5 8.35 C 1- C 2, ( C 1- H 18) 6 5.72 C 2- C 3, ( C 3- H 6) 7 5.11 C 2- C 7, ( C 7- H 15) 8 3.61 C 2- C 3, ( C 2- C 7), ( C 3- H 6), C 7- C 8, ( C 8- C 9), C 2 9 3.19 C 7- C 8, ( C 7- H 16), ( C 8- H 14), C 2 10 2.38 ( C 1- H 18), ( C 1- H 19), C 1, C 2 11 1.93 C 8- C 9, ( C 8- H 14), ( C 9- H 12), H 14 12 1.87 C 8- C 9, ( C 8- H 13), ( C 9- H 11), H 13 13 1.84 C 1- C 2, ( C 1- H 18), ( C 2- C 3), C 2- C 7, ( C 7- C 8), C 8 14 1.66 C 2- C 7, ( C 7- C 8), ( C 7- H 16), C 8- C 9, ( C 9- H 10), H 10 15 1.63 ( C 3- H 4), ( C 3- H 5), C 2, C 3 16 1.63 C 2- C 7, C 7- C 8, ( C 7- H 15), ( C 7- H 16), ( C 8- H 14), H 16 17 1.59 C 2- C 7, C 7- C 8, ( C 7- H 15), ( C 7- H 16), ( C 8- H 13), H 15 18 1.51 ( C 1- C 2), C 2- C 3, C 2- C 7, ( C 3- H 4), ( C 7- H 15), H 4 19 1.42 C 1- C 2, ( C 1- H 18), ( C 2- C 3), C 2- C 7, ( C 7- C 8), C 3 20 1.37 C 8- C 9, ( C 8- H 13), ( C 9- H 11), H 11 21 1.26 ( C 1- C 2), C 2- C 3, C 2- C 7, ( C 3- H 4), ( C 7- H 15), C 1 22 0.68 C 7- C 8, ( C 7- H 15), ( C 8- H 13), H 15 23 0.58 C 8- C 9, ( C 8- H 14), ( C 9- H 12), H 12 24 0.50 C 1- C 2, C 1- C 2, ( C 1- H 17), ( C 1- H 19), ( C 2- C 7), H 19 25 0.44 C 1- C 2, C 1- C 2, ( C 1- H 17), ( C 1- H 19), ( C 2- C 7), C 7 26 0.39 C 2- C 3, ( C 3- H 5), C 8- C 9, ( C 8- H 14), ( C 9- H 12), H 14 27 0.33 C 2- C 3, ( C 3- H 5), C 8- C 9, ( C 8- H 13), ( C 9- H 11), H 13 28 0.32 ( C 2- C 3), C 2- C 7, C 2- C 7, ( C 7- C 8), ( C 7- H 15), C 8 29 0.23 C 2- C 7, ( C 7- C 8), ( C 7- H 16), C 8- C 9, ( C 9- H 10), C 7 30 0.13 C 2- C 3, ( C 2- C 7), ( C 3- H 5), C 7- C 8, ( C 8- C 9), C 2 others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0363 1.2196 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9903 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.2292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.2196 0.1093 1.2238 0.0000 0.0000 0.0000 1.2375 0.0000 0.0000 c 0.9903 --- 0.9803 0.0000 0.0000 0.0000 1.0045 0.0000 0.0000 i 0.2292 --- 0.2435 0.0000 0.0000 0.0000 0.2330 0.0000 0.0000 3. C t 0.0000 1.2238 0.0305 0.9560 0.8450 0.9067 0.0000 0.0000 0.0000 c 0.0000 0.9803 --- 0.6810 0.5874 0.6351 0.0000 0.0000 0.0000 i 0.0000 0.2435 --- 0.2750 0.2576 0.2716 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.9560 0.0151 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6810 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2750 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.8450 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.5874 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2576 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.9067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6351 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2716 0.0000 0.0000 --- 0.0000 0.0000 0.0000 7. C t 0.0000 1.2375 0.0000 0.0000 0.0000 0.0000 0.0067 1.0535 0.0000 c 0.0000 1.0045 0.0000 0.0000 0.0000 0.0000 --- 0.9689 0.0000 i 0.0000 0.2330 0.0000 0.0000 0.0000 0.0000 --- 0.0846 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0535 0.0216 1.0461 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9689 --- 0.9796 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0846 --- 0.0664 9. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0461 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9796 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0664 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9811 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7210 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2602 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9643 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7283 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2359 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9711 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7342 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2368 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9416 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7036 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2380 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9229 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6871 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2358 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8791 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6136 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2655 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8016 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5544 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2472 0.0000 0.0000 17. H t 0.8783 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2662 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.8601 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.5986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2615 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.9668 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6870 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2798 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8783 0.8601 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6121 0.5986 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2662 0.2615 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.8791 0.8016 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.6136 0.5544 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2655 0.2472 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.9416 0.9229 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7036 0.6871 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2380 0.2358 0.0000 0.0000 0.0000 0.0000 9. C t 0.9811 0.9643 0.9711 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7210 0.7283 0.7342 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2602 0.2359 0.2368 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0221 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0232 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0226 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0163 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 ---- ------ 1. C t 0.9668 c 0.6870 i 0.2798 2. C t 0.0000 c 0.0000 i 0.0000 3. C t 0.0000 c 0.0000 i 0.0000 4. H t 0.0000 c 0.0000 i 0.0000 5. H t 0.0000 c 0.0000 i 0.0000 6. H t 0.0000 c 0.0000 i 0.0000 7. C t 0.0000 c 0.0000 i 0.0000 8. C t 0.0000 c 0.0000 i 0.0000 9. C t 0.0000 c 0.0000 i 0.0000 10. H t 0.0000 c 0.0000 i 0.0000 11. H t 0.0000 c 0.0000 i 0.0000 12. H t 0.0000 c 0.0000 i 0.0000 13. H t 0.0000 c 0.0000 i 0.0000 14. H t 0.0000 c 0.0000 i 0.0000 15. H t 0.0000 c 0.0000 i 0.0000 16. H t 0.0000 c 0.0000 i 0.0000 17. H t 0.0000 c 0.0000 i 0.0000 18. H t 0.0000 c 0.0000 i 0.0000 19. H t 0.0050 c --- i --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9248 2.8880 1.0368 7.9224 2. C 3.6809 2.9751 0.7058 7.5805 3. C 3.9316 2.8839 1.0476 7.9242 4. H 0.9560 0.6810 0.2750 1.9422 5. H 0.8450 0.5874 0.2576 1.6900 6. H 0.9067 0.6351 0.2716 1.8134 7. C 3.9717 3.1414 0.8303 7.9568 8. C 3.9642 3.3393 0.6248 7.9715 9. C 3.9626 3.1632 0.7994 7.9251 10. H 0.9811 0.7210 0.2602 1.9954 11. H 0.9643 0.7283 0.2359 1.9559 12. H 0.9711 0.7342 0.2368 1.9537 13. H 0.9416 0.7036 0.2380 1.9274 14. H 0.9229 0.6871 0.2358 1.8922 15. H 0.8791 0.6136 0.2655 1.8034 16. H 0.8016 0.5544 0.2472 1.6358 17. H 0.8783 0.6121 0.2662 1.7566 18. H 0.8601 0.5986 0.2615 1.7202 19. H 0.9668 0.6870 0.2798 1.9437 $NRTSTR STR ! Wgt=14.56%; rhoNL=0.63849; D(0)=0.07425 BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 S 7 8 S 7 15 S 7 16 S 8 9 S 8 13 S 8 14 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=13.01%; rhoNL=1.19277; D(0)=0.10145 BOND S 1 2 S 1 17 S 1 18 S 1 19 D 2 3 S 2 7 S 3 4 S 3 6 S 7 8 S 7 15 S 7 16 S 8 9 S 8 13 S 8 14 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=11.55%; rhoNL=1.15221; D(0)=0.09971 BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 D 2 7 S 3 4 S 3 5 S 3 6 S 7 8 S 7 15 S 8 9 S 8 13 S 8 14 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=11.23%; rhoNL=1.22320; D(0)=0.10273 BOND D 1 2 S 1 18 S 1 19 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 S 7 8 S 7 15 S 7 16 S 8 9 S 8 13 S 8 14 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=8.35%; rhoNL=1.21352; D(0)=0.10232 BOND D 1 2 S 1 17 S 1 19 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 S 7 8 S 7 15 S 7 16 S 8 9 S 8 13 S 8 14 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=5.72%; rhoNL=1.25679; D(0)=0.10413 BOND S 1 2 S 1 17 S 1 18 S 1 19 D 2 3 S 2 7 S 3 4 S 3 5 S 7 8 S 7 15 S 7 16 S 8 9 S 8 13 S 8 14 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=5.11%; rhoNL=1.23982; D(0)=0.10343 BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 D 2 7 S 3 4 S 3 5 S 3 6 S 7 8 S 7 16 S 8 9 S 8 13 S 8 14 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=3.61%; rhoNL=3.34268; D(0)=0.16978 LONE 2 1 END BOND S 1 2 S 1 17 S 1 18 S 1 19 D 2 3 S 3 4 S 3 5 D 7 8 S 7 15 S 7 16 S 8 13 S 8 14 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=3.19%; rhoNL=2.72077; D(0)=0.15318 LONE 2 1 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 D 7 8 S 7 15 S 8 9 S 8 13 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=2.38%; rhoNL=2.83411; D(0)=0.15633 LONE 1 1 2 1 END BOND S 1 2 S 1 17 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 S 7 8 S 7 15 S 7 16 S 8 9 S 8 13 S 8 14 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.93%; rhoNL=2.51794; D(0)=0.14736 LONE 14 1 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 S 7 8 S 7 15 S 7 16 D 8 9 S 8 13 S 9 10 S 9 11 END END STR ! Wgt=1.87%; rhoNL=2.51739; D(0)=0.14734 LONE 13 1 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 S 7 8 S 7 15 S 7 16 D 8 9 S 8 14 S 9 10 S 9 12 END END STR ! Wgt=1.84%; rhoNL=3.13119; D(0)=0.16432 LONE 8 1 END BOND D 1 2 S 1 17 S 1 19 D 2 7 S 3 4 S 3 5 S 3 6 S 7 15 S 7 16 S 8 9 S 8 13 S 8 14 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.66%; rhoNL=3.09391; D(0)=0.16334 LONE 10 1 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 D 2 7 S 3 4 S 3 5 S 3 6 S 7 15 D 8 9 S 8 13 S 8 14 S 9 11 S 9 12 END END STR ! Wgt=1.63%; rhoNL=2.82736; D(0)=0.15615 LONE 2 1 3 1 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 2 7 S 3 6 S 7 8 S 7 15 S 7 16 S 8 9 S 8 13 S 8 14 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.63%; rhoNL=3.06188; D(0)=0.16249 LONE 16 1 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 D 2 7 S 3 4 S 3 5 S 3 6 D 7 8 S 8 9 S 8 13 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.59%; rhoNL=3.02759; D(0)=0.16158 LONE 15 1 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 D 2 7 S 3 4 S 3 5 S 3 6 D 7 8 S 8 9 S 8 14 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.51%; rhoNL=3.18262; D(0)=0.16567 LONE 4 1 END BOND S 1 17 S 1 18 S 1 19 D 2 3 D 2 7 S 3 5 S 3 6 S 7 8 S 7 16 S 8 9 S 8 13 S 8 14 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.42%; rhoNL=3.09301; D(0)=0.16332 LONE 3 1 END BOND D 1 2 S 1 17 S 1 19 D 2 7 S 3 4 S 3 5 S 3 6 S 7 15 S 7 16 S 8 9 S 8 13 S 8 14 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.37%; rhoNL=2.50953; D(0)=0.14711 LONE 11 1 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 S 7 8 S 7 15 S 7 16 D 8 9 S 8 14 S 9 10 S 9 12 END END STR ! Wgt=1.26%; rhoNL=2.92257; D(0)=0.15876 LONE 1 1 END BOND S 1 17 S 1 18 S 1 19 D 2 3 D 2 7 S 3 5 S 3 6 S 7 8 S 7 16 S 8 9 S 8 13 S 8 14 S 9 10 S 9 11 S 9 12 END END $END NBO analysis completed in 3.36 CPU seconds (4 wall seconds) Maximum scratch memory used by NBO was 53760922 words (410.16 MB) Maximum scratch memory used by G16NBO was 29371 words (0.22 MB) Opening RunExU unformatted file "/scratch/webmo-13362/611654/Gau-7185.EUF" Read unf file /scratch/webmo-13362/611654/Gau-7185.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C6H13(+1) tertiary cation C1 NAtoms= 19 NBasis= 116 NBsUse= 116 ICharg= 1 Multip= 1 NE= 48 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 19 LenBuf= 4000 NRI=1 N= 19 Recovered energy= -236.186769495 dipole= 1.517934877858 -0.021595585175 0.040730528613 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C6H13(1+)\BESSELMAN\25-May-202 1\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\C6H13(+1) tertiary cation C1\\1,1\C\C,1,1.467424773\C,2,1.469264753 ,1,119.3554647\H,3,1.091458182,2,114.2873656,1,171.5507694,0\H,3,1.106 974712,2,106.3760338,1,-68.56271403,0\H,3,1.098596634,2,111.0359173,1, 44.31376903,0\C,2,1.467247306,1,121.1537968,3,179.6607664,0\C,7,1.5331 28812,2,120.4068984,1,11.97913769,0\C,8,1.533193502,7,111.4915434,2,-1 78.5494833,0\H,9,1.093167731,8,110.1596563,7,-179.1461799,0\H,9,1.0955 78902,8,111.4517428,7,-59.67020824,0\H,9,1.095648062,8,111.4816741,7,6 1.30125231,0\H,8,1.096574371,7,109.9726534,2,-56.70682136,0\H,8,1.0976 97163,7,109.0564461,2,60.18654438,0\H,7,1.103826358,8,112.5103742,9,52 .13522407,0\H,7,1.115306114,8,110.4241704,9,-60.0430878,0\H,1,1.102031 077,2,109.1381404,3,124.6584666,0\H,1,1.10334748,2,108.7491575,3,-123. 0826756,0\H,1,1.090440866,2,114.1817649,3,0.16164365,0\\Version=ES64L- G16RevC.01\State=1-A\HF=-236.1867695\RMSD=7.565e-09\Dipole=1.4862089,0 .1078362,-0.292927\Quadrupole=5.5222854,-4.5421436,-0.9801418,0.182662 1,-1.03031,-0.0767705\PG=C01 [X(C6H13)]\\@ The archive entry for this job was punched. TRUST EVERYONE, BUT CUT THE CARDS. Job cpu time: 0 days 0 hours 2 minutes 28.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 12.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue May 25 11:12:37 2021.