Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/611652/Gau-7009.inp" -scrdir="/scratch/webmo-13362/611652/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 7010. 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) secondary cation -------------------------- 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 9 A11 10 D10 0 H 8 B13 9 A12 10 D11 0 H 7 B14 2 A13 1 D12 0 H 2 B15 1 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.52465 B2 1.63626 B3 1.09209 B4 1.09546 B5 1.09093 B6 1.43204 B7 1.45819 B8 1.54073 B9 1.0921 B10 1.09434 B11 1.09364 B12 1.09391 B13 1.11812 B14 1.09366 B15 1.094 B16 1.09448 B17 1.09387 B18 1.09326 A1 111.56871 A2 114.64311 A3 101.40625 A4 111.66625 A5 120.96308 A6 127.7493 A7 116.53424 A8 109.40995 A9 111.66864 A10 110.62474 A11 113.55953 A12 108.19049 A13 116.29898 A14 112.97328 A15 110.32162 A16 112.70217 A17 109.41647 D1 -178.60273 D2 -62.32207 D3 54.09954 D4 106.01315 D5 -20.39887 D6 -142.58956 D7 -169.36295 D8 -49.59332 D9 71.66166 D10 57.32964 D11 -58.80675 D12 162.06489 D13 -117.6602 D14 -175.47058 D15 -53.90064 D16 66.04061 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 1.524647 3 6 0 1.521685 0.000000 2.126164 4 1 0 1.580365 -0.024205 3.216408 5 1 0 1.906523 -0.950953 1.741938 6 1 0 2.114800 0.821259 1.721355 7 6 0 -0.338747 1.180329 2.261413 8 6 0 -0.317009 2.561416 1.794017 9 6 0 0.148945 3.623909 2.807843 10 1 0 -0.056715 4.619969 2.410043 11 1 0 -0.371071 3.524072 3.765548 12 1 0 1.225542 3.543617 2.982630 13 1 0 0.146916 2.664112 0.808696 14 1 0 -1.411244 2.705794 1.615160 15 1 0 -0.611184 1.035123 3.310595 16 1 0 -0.467582 -0.892118 1.951636 17 1 0 -1.023155 0.081053 -0.380103 18 1 0 0.594560 0.815364 -0.422169 19 1 0 0.418711 -0.942237 -0.363434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524647 0.000000 3 C 2.614593 1.636260 0.000000 4 H 3.583772 2.315209 1.092091 0.000000 5 H 2.751998 2.141579 1.095464 1.771808 0.000000 6 H 2.847790 2.277178 1.090927 1.798781 1.784527 7 C 2.573308 1.432044 2.207413 2.458843 3.139022 8 C 3.143222 2.594977 3.170483 3.508369 4.157348 9 C 4.586816 3.847271 3.934694 3.940130 5.015436 10 H 5.211107 4.704387 4.890403 4.989850 5.944396 11 H 5.170699 4.192662 4.323100 4.086555 5.413713 12 H 4.791164 4.023045 3.657657 3.593036 4.712135 13 H 2.788022 2.762546 3.274630 3.883156 4.127452 14 H 3.452777 3.053051 4.022998 4.355067 4.939175 15 H 3.522082 2.152820 2.650186 2.435967 3.569879 16 H 2.196222 1.093996 2.187125 2.558712 2.384075 17 H 1.094483 2.163675 3.572695 4.441203 3.761796 18 H 1.093868 2.192809 2.831674 3.862114 3.086176 19 H 1.093258 2.151274 2.881399 3.873951 2.578033 6 7 8 9 10 6 H 0.000000 7 C 2.537812 0.000000 8 C 2.991174 1.458195 0.000000 9 C 3.591642 2.550983 1.540730 0.000000 10 H 4.429443 3.454382 2.164459 1.092097 0.000000 11 H 4.202795 2.785067 2.194667 1.094341 1.771215 12 H 3.129350 2.924429 2.181051 1.093645 1.769342 13 H 2.846335 2.132573 1.093906 2.217612 2.535972 14 H 3.999467 1.973559 1.118117 2.167860 2.476016 15 H 3.162659 1.093658 2.171662 2.744516 3.737585 16 H 3.107634 2.099427 3.460406 4.637639 5.546354 17 H 3.848479 2.941841 3.373076 4.908019 5.414857 18 H 2.627900 2.864589 2.964984 4.303425 4.787546 19 H 3.214495 3.459603 4.179888 5.565919 6.233485 11 12 13 14 15 11 H 0.000000 12 H 1.778347 0.000000 13 H 3.122629 2.581269 0.000000 14 H 2.525016 3.086189 1.754987 0.000000 15 H 2.541555 3.126286 3.080230 2.511122 0.000000 16 H 4.775178 4.858535 3.785590 3.734793 2.362552 17 H 5.428261 5.324844 3.074818 3.319782 3.834217 18 H 5.080011 4.408418 2.265675 3.427488 3.928821 19 H 6.133528 5.654202 3.801778 4.535603 4.297572 16 17 18 19 16 H 0.000000 17 H 2.587031 0.000000 18 H 3.111043 1.777072 0.000000 19 H 2.479431 1.768156 1.767352 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 1.833956 -1.086285 -0.315686 2 6 0 1.186735 0.034025 0.490887 3 6 0 1.122970 1.429368 -0.361344 4 1 0 0.689246 2.273534 0.178961 5 1 0 2.187180 1.635312 -0.519731 6 1 0 0.633123 1.290049 -1.326104 7 6 0 -0.226992 0.056386 0.718099 8 6 0 -1.264166 -0.632403 -0.040961 9 6 0 -2.588539 0.128321 -0.243896 10 1 0 -3.338660 -0.551722 -0.653208 11 1 0 -2.971044 0.532196 0.698525 12 1 0 -2.455200 0.952121 -0.950743 13 1 0 -0.879564 -1.092456 -0.955872 14 1 0 -1.455459 -1.486902 0.654326 15 1 0 -0.576480 0.694381 1.534744 16 1 0 1.746506 0.286707 1.396224 17 1 0 1.793821 -2.027667 0.241164 18 1 0 1.356945 -1.235923 -1.288628 19 1 0 2.885789 -0.846108 -0.492253 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6568801 2.0342407 1.7453973 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 247.3112785311 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= 3.23D-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) = -236.168898308 A.U. after 13 cycles NFock= 13 Conv=0.45D-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 -- -10.48598 -10.41622 -10.39905 -10.39718 -10.35426 Alpha occ. eigenvalues -- -10.35046 -1.05639 -0.97020 -0.88182 -0.87192 Alpha occ. eigenvalues -- -0.81328 -0.75022 -0.70089 -0.64856 -0.63263 Alpha occ. eigenvalues -- -0.61575 -0.59286 -0.58994 -0.56224 -0.55165 Alpha occ. eigenvalues -- -0.55101 -0.53385 -0.52790 -0.52237 Alpha virt. eigenvalues -- -0.29690 -0.10013 -0.08015 -0.05385 -0.05011 Alpha virt. eigenvalues -- -0.03481 -0.02315 -0.01401 -0.01137 0.00240 Alpha virt. eigenvalues -- 0.00806 0.02243 0.02589 0.03383 0.04192 Alpha virt. eigenvalues -- 0.04987 0.06288 0.12538 0.16105 0.28982 Alpha virt. eigenvalues -- 0.30109 0.30847 0.34567 0.36011 0.36984 Alpha virt. eigenvalues -- 0.39567 0.40080 0.43324 0.45660 0.49147 Alpha virt. eigenvalues -- 0.51989 0.55370 0.57208 0.58278 0.61127 Alpha virt. eigenvalues -- 0.63386 0.67303 0.67845 0.68908 0.69676 Alpha virt. eigenvalues -- 0.72385 0.73444 0.74095 0.75295 0.76146 Alpha virt. eigenvalues -- 0.78151 0.80468 0.80859 0.83864 0.85426 Alpha virt. eigenvalues -- 0.97097 0.99475 1.07640 1.10630 1.22822 Alpha virt. eigenvalues -- 1.29959 1.34931 1.37404 1.40283 1.45254 Alpha virt. eigenvalues -- 1.51500 1.60557 1.61151 1.64407 1.68307 Alpha virt. eigenvalues -- 1.71953 1.76860 1.80535 1.85992 1.86302 Alpha virt. eigenvalues -- 1.91386 1.94814 2.01591 2.04552 2.06499 Alpha virt. eigenvalues -- 2.07985 2.12040 2.15117 2.18026 2.20956 Alpha virt. eigenvalues -- 2.29194 2.35436 2.36284 2.44421 2.56991 Alpha virt. eigenvalues -- 2.67984 3.91328 3.99383 4.10126 4.11222 Alpha virt. eigenvalues -- 4.26585 4.34709 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.48598 -10.41622 -10.39905 -10.39718 -10.35426 1 1 C 1S -0.00004 0.00168 -0.00010 -0.00016 0.99291 2 2S -0.00011 -0.00026 -0.00012 -0.00031 0.05011 3 2PX 0.00012 -0.00001 0.00005 0.00001 -0.00021 4 2PY -0.00002 0.00001 0.00001 -0.00013 0.00028 5 2PZ -0.00005 -0.00002 0.00002 0.00007 0.00014 6 3S -0.00029 0.00541 0.00116 0.00144 -0.01715 7 3PX -0.00027 -0.00155 -0.00017 -0.00022 0.00050 8 3PY -0.00014 0.00182 0.00014 0.00080 -0.00097 9 3PZ -0.00020 0.00071 0.00001 -0.00032 -0.00054 10 4XX 0.00001 -0.00011 -0.00010 -0.00012 -0.00913 11 4YY -0.00002 -0.00025 -0.00006 -0.00006 -0.00916 12 4ZZ -0.00007 -0.00023 -0.00004 -0.00008 -0.00914 13 4XY -0.00001 0.00000 0.00001 -0.00006 0.00004 14 4XZ 0.00002 0.00009 0.00000 -0.00001 0.00003 15 4YZ 0.00003 -0.00018 0.00002 -0.00001 -0.00005 16 2 C 1S 0.00303 0.99316 0.00022 -0.00300 -0.00190 17 2S 0.00015 0.05078 -0.00019 -0.00005 -0.00016 18 2PX 0.00019 -0.00058 0.00011 0.00005 -0.00007 19 2PY 0.00006 0.00038 -0.00000 -0.00001 0.00012 20 2PZ -0.00004 -0.00025 0.00005 -0.00003 0.00011 21 3S 0.00301 -0.02435 0.00097 0.00189 0.00343 22 3PX -0.00155 0.00270 -0.00080 0.00030 0.00123 23 3PY -0.00141 -0.00077 0.00073 0.00179 -0.00189 24 3PZ 0.00031 0.00213 0.00041 -0.00016 -0.00101 25 4XX -0.00038 -0.00858 -0.00002 -0.00010 -0.00016 26 4YY -0.00011 -0.00888 -0.00009 -0.00028 -0.00029 27 4ZZ -0.00008 -0.00870 -0.00006 -0.00010 -0.00019 28 4XY 0.00010 -0.00004 -0.00003 0.00005 0.00014 29 4XZ 0.00010 0.00003 -0.00006 0.00000 0.00013 30 4YZ 0.00009 0.00012 0.00001 0.00016 -0.00014 31 3 C 1S -0.00012 0.00285 -0.00028 0.99295 0.00003 32 2S -0.00064 -0.00009 0.00011 0.05000 -0.00025 33 2PX 0.00015 -0.00007 0.00006 -0.00017 -0.00007 34 2PY 0.00001 -0.00016 0.00006 -0.00052 0.00014 35 2PZ -0.00001 0.00007 -0.00003 0.00032 0.00004 36 3S 0.00272 0.00550 -0.00078 -0.01639 0.00102 37 3PX -0.00192 0.00062 0.00003 0.00040 0.00040 38 3PY -0.00100 -0.00216 0.00010 0.00111 -0.00056 39 3PZ 0.00086 0.00102 -0.00006 -0.00058 -0.00025 40 4XX -0.00011 -0.00016 -0.00002 -0.00904 -0.00011 41 4YY -0.00007 -0.00022 -0.00000 -0.00916 -0.00008 42 4ZZ -0.00008 -0.00022 0.00002 -0.00910 -0.00009 43 4XY 0.00014 -0.00001 -0.00004 -0.00004 -0.00002 44 4XZ -0.00010 0.00005 0.00002 0.00003 -0.00001 45 4YZ -0.00008 0.00014 0.00001 0.00015 -0.00000 46 4 H 1S -0.00026 -0.00016 0.00006 -0.00004 0.00001 47 2S -0.00037 -0.00000 0.00003 0.00263 0.00034 48 5 H 1S 0.00003 -0.00022 0.00005 -0.00002 -0.00010 49 2S 0.00095 -0.00058 0.00009 0.00231 -0.00039 50 6 H 1S -0.00024 -0.00021 -0.00005 -0.00001 -0.00008 51 2S -0.00033 -0.00007 0.00028 0.00283 -0.00027 52 7 C 1S 0.99302 -0.00324 -0.00220 -0.00011 -0.00000 53 2S 0.04948 -0.00039 -0.00035 -0.00060 -0.00012 54 2PX 0.00013 -0.00024 0.00014 0.00003 -0.00007 55 2PY 0.00029 0.00012 0.00011 0.00003 0.00007 56 2PZ -0.00036 0.00005 0.00020 0.00001 0.00008 57 3S -0.01698 0.00660 0.00529 0.00286 -0.00002 58 3PX -0.00075 0.00387 -0.00300 0.00008 0.00063 59 3PY 0.00013 -0.00085 -0.00148 0.00022 0.00027 60 3PZ 0.00225 -0.00132 -0.00176 -0.00102 -0.00005 61 4XX -0.00873 -0.00043 -0.00029 -0.00011 0.00003 62 4YY -0.00905 -0.00008 -0.00022 -0.00007 -0.00005 63 4ZZ -0.00902 -0.00001 -0.00019 -0.00010 -0.00008 64 4XY 0.00003 -0.00002 -0.00016 0.00012 0.00001 65 4XZ 0.00004 0.00003 -0.00018 -0.00008 -0.00000 66 4YZ 0.00021 0.00009 -0.00010 -0.00009 0.00004 67 8 C 1S 0.00193 -0.00031 0.99301 0.00031 0.00003 68 2S -0.00015 -0.00019 0.05054 0.00013 -0.00008 69 2PX -0.00022 -0.00009 0.00031 -0.00006 -0.00010 70 2PY -0.00017 -0.00006 0.00007 -0.00006 0.00007 71 2PZ -0.00007 -0.00004 0.00046 -0.00001 -0.00002 72 3S 0.00402 0.00036 -0.02116 -0.00114 0.00062 73 3PX 0.00264 -0.00051 -0.00043 -0.00055 0.00072 74 3PY 0.00103 0.00039 -0.00118 -0.00018 -0.00037 75 3PZ 0.00006 0.00042 -0.00187 -0.00015 0.00035 76 4XX -0.00024 -0.00010 -0.00900 -0.00002 -0.00011 77 4YY -0.00021 -0.00007 -0.00902 -0.00001 -0.00008 78 4ZZ -0.00027 -0.00004 -0.00890 0.00002 -0.00003 79 4XY -0.00008 0.00001 0.00005 -0.00004 0.00004 80 4XZ -0.00020 -0.00001 -0.00000 0.00001 -0.00000 81 4YZ -0.00013 0.00010 0.00004 -0.00000 0.00002 82 9 C 1S -0.00009 0.00000 0.00193 0.00003 -0.00019 83 2S -0.00027 -0.00001 -0.00020 0.00005 -0.00010 84 2PX -0.00012 -0.00001 -0.00001 0.00004 0.00001 85 2PY -0.00007 0.00001 0.00007 0.00001 0.00000 86 2PZ -0.00005 -0.00004 -0.00000 0.00003 -0.00000 87 3S 0.00121 -0.00034 0.00483 -0.00017 0.00064 88 3PX 0.00051 -0.00005 0.00177 -0.00015 0.00028 89 3PY 0.00004 0.00013 -0.00111 -0.00000 -0.00019 90 3PZ 0.00051 0.00008 0.00067 -0.00014 0.00000 91 4XX -0.00007 0.00001 -0.00031 0.00002 0.00002 92 4YY -0.00006 -0.00001 -0.00024 0.00002 -0.00002 93 4ZZ -0.00009 0.00001 -0.00009 0.00003 -0.00003 94 4XY -0.00004 -0.00001 0.00014 0.00000 -0.00003 95 4XZ 0.00006 0.00001 -0.00000 -0.00000 0.00000 96 4YZ 0.00000 0.00003 -0.00002 -0.00000 0.00000 97 10 H 1S -0.00003 0.00002 -0.00015 0.00000 -0.00003 98 2S 0.00037 0.00008 -0.00022 -0.00012 -0.00001 99 11 H 1S -0.00007 -0.00004 -0.00019 0.00002 -0.00002 100 2S -0.00044 0.00007 -0.00022 0.00009 0.00002 101 12 H 1S -0.00007 0.00004 -0.00018 0.00003 -0.00002 102 2S -0.00008 -0.00005 0.00018 -0.00009 0.00001 103 13 H 1S -0.00021 -0.00003 -0.00000 0.00007 -0.00006 104 2S -0.00054 0.00035 0.00258 0.00002 -0.00020 105 14 H 1S -0.00006 0.00003 0.00022 0.00002 -0.00005 106 2S 0.00067 -0.00024 0.00308 0.00017 -0.00029 107 15 H 1S -0.00022 -0.00003 -0.00012 -0.00009 0.00001 108 2S 0.00205 0.00066 0.00009 -0.00019 0.00019 109 16 H 1S -0.00003 0.00010 -0.00005 -0.00019 -0.00013 110 2S 0.00015 0.00235 0.00008 -0.00008 0.00004 111 17 H 1S -0.00001 -0.00018 -0.00002 -0.00002 -0.00003 112 2S -0.00010 0.00003 -0.00013 0.00045 0.00259 113 18 H 1S -0.00003 -0.00024 -0.00000 -0.00013 -0.00002 114 2S -0.00017 -0.00039 -0.00049 -0.00033 0.00274 115 19 H 1S 0.00004 -0.00015 -0.00004 -0.00005 -0.00001 116 2S 0.00028 0.00001 -0.00001 -0.00040 0.00270 6 7 8 9 10 O O O O O Eigenvalues -- -10.35046 -1.05639 -0.97020 -0.88182 -0.87192 1 1 C 1S 0.00016 -0.04519 0.05778 -0.16304 -0.00937 2 2S -0.00005 0.08426 -0.10921 0.31360 0.01930 3 2PX 0.00004 -0.02375 0.01128 -0.00298 0.01328 4 2PY 0.00001 0.02997 -0.03167 0.00597 0.01228 5 2PZ 0.00000 0.01851 -0.01741 0.01369 -0.01239 6 3S 0.00035 0.05645 -0.08831 0.29507 0.01311 7 3PX -0.00028 -0.00281 0.00113 -0.00427 0.00442 8 3PY 0.00009 0.00114 -0.00382 -0.00016 0.00508 9 3PZ -0.00000 0.00598 -0.00118 0.00024 -0.00506 10 4XX -0.00002 0.00052 0.00069 -0.00017 -0.00048 11 4YY -0.00001 0.00206 -0.00206 -0.00155 0.00134 12 4ZZ -0.00003 0.00039 -0.00008 0.00048 -0.00086 13 4XY -0.00002 -0.00300 0.00173 0.00202 0.00087 14 4XZ 0.00001 -0.00216 0.00111 0.00095 0.00147 15 4YZ 0.00000 0.00298 -0.00227 -0.00131 -0.00052 16 2 C 1S -0.00001 -0.12302 0.09255 -0.02908 0.01515 17 2S -0.00003 0.23281 -0.17868 0.05741 -0.03241 18 2PX -0.00002 -0.07403 -0.01609 0.09984 0.09160 19 2PY 0.00003 0.01706 -0.02239 -0.13642 0.05820 20 2PZ -0.00004 -0.00645 0.01912 -0.04346 -0.06605 21 3S 0.00026 0.17538 -0.15138 0.06078 -0.02902 22 3PX -0.00020 -0.01123 -0.00482 0.02096 0.02362 23 3PY 0.00011 0.01128 -0.00631 -0.03436 0.01149 24 3PZ 0.00040 -0.00676 0.00278 -0.01052 -0.01414 25 4XX 0.00004 0.00474 0.00573 -0.00465 -0.00998 26 4YY -0.00001 -0.00359 -0.00153 0.00055 0.00977 27 4ZZ -0.00000 -0.00462 0.00007 0.00215 0.00362 28 4XY 0.00000 -0.00300 0.00339 -0.00226 -0.00066 29 4XZ -0.00000 0.00070 -0.00126 -0.00224 0.00235 30 4YZ -0.00000 -0.00029 -0.00023 0.01128 -0.00573 31 3 C 1S 0.00000 -0.06346 0.07348 0.08692 -0.13080 32 2S 0.00005 0.11864 -0.13907 -0.16825 0.25376 33 2PX -0.00005 -0.01162 -0.00788 0.02165 0.02443 34 2PY -0.00002 -0.04235 0.03102 -0.02306 0.02439 35 2PZ 0.00002 0.02649 -0.01885 -0.01012 -0.02325 36 3S -0.00008 0.08738 -0.12744 -0.17731 0.26885 37 3PX 0.00030 -0.00524 0.00017 0.01206 0.00025 38 3PY 0.00004 -0.00455 0.00745 -0.00548 -0.00111 39 3PZ -0.00015 0.00384 -0.00498 -0.00618 -0.00090 40 4XX 0.00003 -0.00030 0.00037 -0.00165 0.00314 41 4YY 0.00003 0.00399 -0.00277 0.00352 -0.00312 42 4ZZ 0.00001 0.00050 -0.00043 -0.00124 -0.00072 43 4XY -0.00002 0.00197 0.00025 -0.00157 -0.00206 44 4XZ 0.00000 -0.00140 0.00019 0.00178 0.00174 45 4YZ 0.00000 -0.00421 0.00273 -0.00225 0.00490 46 4 H 1S 0.00003 0.03124 -0.03851 -0.07217 0.08886 47 2S 0.00009 0.00064 -0.00298 -0.01463 0.01874 48 5 H 1S -0.00002 0.02834 -0.04501 -0.05083 0.10335 49 2S -0.00015 0.00212 -0.00644 -0.00931 0.02712 50 6 H 1S 0.00007 0.03205 -0.03828 -0.05770 0.09324 51 2S -0.00012 0.00154 -0.00218 -0.00822 0.02212 52 7 C 1S -0.00003 -0.14189 -0.03791 0.05279 0.09970 53 2S -0.00027 0.28268 0.07710 -0.10765 -0.21106 54 2PX 0.00013 0.03935 -0.15071 -0.00934 -0.02343 55 2PY -0.00006 -0.00706 -0.04830 -0.05918 0.01377 56 2PZ 0.00007 -0.03419 -0.02563 -0.02448 -0.03655 57 3S 0.00089 0.19851 0.06430 -0.11237 -0.18865 58 3PX -0.00077 0.00449 -0.02870 -0.00336 -0.00198 59 3PY 0.00002 0.00923 -0.01064 -0.02369 -0.00298 60 3PZ -0.00038 0.00183 -0.00359 -0.00723 -0.02146 61 4XX -0.00009 0.00519 -0.00386 0.00407 0.00319 62 4YY -0.00006 -0.00805 -0.00027 0.00139 0.00513 63 4ZZ -0.00011 -0.00605 0.00109 0.00114 0.00334 64 4XY -0.00001 0.00367 0.00388 -0.00286 0.00276 65 4XZ 0.00005 -0.00218 0.00785 0.00287 0.00214 66 4YZ 0.00006 0.00605 0.00611 -0.00133 -0.00742 67 8 C 1S -0.00215 -0.08519 -0.13682 -0.02124 -0.02129 68 2S -0.00021 0.16028 0.26277 0.04177 0.04154 69 2PX 0.00013 0.04605 -0.00653 -0.03345 -0.11610 70 2PY -0.00013 0.02588 0.01969 -0.01723 0.00451 71 2PZ 0.00002 0.03356 0.03157 -0.02183 -0.05664 72 3S 0.00349 0.12548 0.22509 0.03709 0.03647 73 3PX -0.00206 0.00966 -0.00187 -0.00264 -0.03212 74 3PY 0.00082 -0.00055 -0.00326 -0.00381 0.00585 75 3PZ -0.00055 0.01078 0.00889 -0.00415 -0.01550 76 4XX -0.00039 0.00204 -0.00220 0.00060 0.00198 77 4YY -0.00020 -0.00140 -0.00160 -0.00066 0.00112 78 4ZZ -0.00008 0.00037 0.00043 -0.00076 -0.00301 79 4XY 0.00016 0.00331 -0.00214 -0.00421 -0.00873 80 4XZ -0.00007 0.00400 0.00094 -0.00236 -0.00472 81 4YZ 0.00001 0.00184 -0.00045 -0.00195 -0.00315 82 9 C 1S 0.99291 -0.02883 -0.08615 -0.03950 -0.11570 83 2S 0.04997 0.05395 0.16215 0.07515 0.22308 84 2PX 0.00036 0.02594 0.04895 0.00351 0.00328 85 2PY -0.00012 -0.00949 -0.02519 -0.00869 -0.00988 86 2PZ 0.00009 0.00671 0.01163 -0.00253 -0.00605 87 3S -0.01681 0.03582 0.13081 0.07583 0.20821 88 3PX -0.00102 0.00288 0.00887 0.00159 0.00187 89 3PY 0.00045 -0.00217 -0.00198 -0.00230 0.00077 90 3PZ -0.00014 -0.00152 0.00202 0.00101 0.00238 91 4XX -0.00919 0.00317 0.00426 -0.00038 -0.00183 92 4YY -0.00914 -0.00007 -0.00022 0.00041 0.00062 93 4ZZ -0.00911 -0.00083 -0.00144 -0.00022 0.00033 94 4XY 0.00006 -0.00210 -0.00363 -0.00040 0.00115 95 4XZ -0.00002 0.00090 0.00156 -0.00025 -0.00096 96 4YZ 0.00001 -0.00036 -0.00063 0.00007 0.00037 97 10 H 1S -0.00003 0.01095 0.04273 0.02675 0.07820 98 2S 0.00256 -0.00091 0.00461 0.00545 0.01819 99 11 H 1S -0.00003 0.01379 0.04515 0.02274 0.07210 100 2S 0.00267 0.00335 0.00611 0.00233 0.01246 101 12 H 1S -0.00004 0.01310 0.04337 0.02369 0.07516 102 2S 0.00276 0.00087 0.00373 0.00354 0.01848 103 13 H 1S -0.00014 0.04043 0.06937 0.02279 0.01792 104 2S -0.00000 0.00345 0.00488 0.01150 0.00775 105 14 H 1S -0.00014 0.04434 0.08545 0.01713 0.00717 106 2S 0.00012 -0.00100 0.00884 0.00581 0.00485 107 15 H 1S -0.00009 0.06890 0.02517 -0.05767 -0.07819 108 2S 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0.04782 0.39960 0.56502 0.15328 0.22163 95 4XZ -0.01901 0.00040 -0.10518 0.10439 -0.04698 96 4YZ -0.06856 -0.06464 0.06808 -0.00293 0.07981 97 10 H 1S 0.01292 -0.06456 -0.09565 -0.04758 -0.02285 98 2S -0.08826 0.10126 0.05663 0.10969 -0.02952 99 11 H 1S 0.05545 0.04096 -0.01310 -0.00182 -0.05863 100 2S -0.02764 0.00625 0.01234 0.07792 0.04308 101 12 H 1S -0.07181 -0.09606 -0.06538 -0.00657 0.01253 102 2S 0.04969 0.04091 0.03575 -0.07046 -0.01315 103 13 H 1S -0.05684 0.10765 0.04626 0.21308 0.09410 104 2S 0.09334 -0.15273 -0.09302 0.05893 -0.02354 105 14 H 1S -0.08634 0.13229 0.04109 -0.03672 -0.01394 106 2S 0.04011 -0.04074 -0.07106 -0.05295 0.02567 107 15 H 1S -0.20553 -0.08884 0.10604 -0.00503 0.23482 108 2S 0.14066 -0.06145 -0.06890 0.00075 -0.05369 109 16 H 1S 0.32768 0.10030 -0.01199 0.07616 -0.16965 110 2S -0.05996 -0.12144 0.07186 0.00496 0.06537 111 17 H 1S -0.14862 0.03225 -0.10554 -0.00911 -0.00966 112 2S 0.08128 0.00556 -0.04360 0.04412 0.03499 113 18 H 1S 0.15051 0.11042 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16 2 C 1S -0.20887 -0.16349 -0.02795 0.07065 0.20223 17 2S 0.97346 0.68915 0.16819 -0.32195 -0.83777 18 2PX -0.03914 0.07970 0.10544 0.08481 -0.00953 19 2PY -0.02384 0.00147 -0.05536 0.02471 0.00312 20 2PZ 0.01334 -0.00062 -0.04609 -0.01292 -0.05433 21 3S 0.91160 1.13810 0.17479 -0.30077 -1.63802 22 3PX -0.05053 -0.27832 -0.18611 -0.03264 0.21544 23 3PY 0.07716 -0.06907 0.08533 -0.34020 -0.21410 24 3PZ -0.23691 -0.11232 0.03608 -0.02735 0.16520 25 4XX -0.65300 -0.67164 -0.21546 0.04452 0.64000 26 4YY -0.65107 -0.46058 -0.05232 0.30950 0.74161 27 4ZZ -0.73950 -0.55104 -0.06698 0.25896 0.71540 28 4XY -0.04541 -0.04059 -0.05109 0.02845 0.00287 29 4XZ -0.04721 -0.00756 -0.04048 0.06527 0.03616 30 4YZ -0.04345 -0.03671 0.17265 -0.06225 -0.00872 31 3 C 1S -0.18044 -0.28592 0.20633 -0.27883 -0.09059 32 2S 1.19096 1.64590 -1.17148 1.33916 0.36657 33 2PX 0.00232 0.01716 0.01419 0.02249 -0.01358 34 2PY 0.01068 0.02485 -0.04603 0.03271 -0.01002 35 2PZ -0.00801 -0.01335 0.00230 -0.01127 0.00775 36 3S 0.41849 1.24222 -1.11004 1.92901 1.09211 37 3PX 0.07693 -0.11246 -0.20192 -0.27973 -0.04307 38 3PY 0.20379 0.07209 0.05757 -0.21315 -0.21590 39 3PZ -0.06965 0.01002 0.12730 0.14219 0.09583 40 4XX -0.73319 -1.09579 0.79523 -0.99244 -0.28109 41 4YY -0.70745 -1.08092 0.80030 -1.02148 -0.33574 42 4ZZ -0.72091 -1.08222 0.80276 -0.99622 -0.32000 43 4XY -0.01435 0.01541 0.03427 0.04658 0.02897 44 4XZ 0.00529 -0.00796 -0.01161 -0.02936 -0.01791 45 4YZ -0.04472 -0.04521 -0.02615 0.00219 0.03327 46 4 H 1S 0.08098 0.08373 -0.06258 0.00940 -0.02508 47 2S -0.18809 -0.33754 0.13715 -0.33384 -0.09976 48 5 H 1S 0.06322 0.08229 -0.02598 0.04666 -0.02173 49 2S -0.20078 -0.20802 0.34593 -0.15826 -0.10482 50 6 H 1S 0.09982 0.07984 -0.05135 -0.00016 -0.00196 51 2S -0.16730 -0.30300 0.28460 -0.33705 -0.17932 52 7 C 1S -0.24294 0.09079 0.21007 0.31172 0.13516 53 2S 1.49533 -0.43208 -1.13013 -1.51378 -0.76132 54 2PX -0.02246 0.11681 0.04423 0.00219 -0.09000 55 2PY -0.04470 -0.00893 -0.01496 -0.00422 -0.04853 56 2PZ -0.00585 0.00891 -0.08253 -0.07804 -0.08900 57 3S 0.39673 -0.66401 -1.16488 -1.88395 -0.92131 58 3PX 0.10573 -0.43534 -0.12180 0.10717 0.48445 59 3PY 0.12320 0.00515 0.04869 -0.04965 0.07749 60 3PZ 0.10415 0.16370 0.20330 0.35406 0.20917 61 4XX -0.86587 0.40932 0.86797 1.24148 0.57017 62 4YY -0.93739 0.28517 0.79729 1.10784 0.56652 63 4ZZ -0.92888 0.28047 0.80973 1.12128 0.55892 64 4XY 0.01813 -0.08337 0.03350 0.01822 0.09769 65 4XZ 0.03200 -0.04369 0.00354 0.04315 0.14827 66 4YZ -0.00769 -0.01105 -0.01904 0.04026 0.11063 67 8 C 1S -0.23667 0.20521 -0.00810 0.00254 -0.39121 68 2S 1.31472 -1.04978 0.09054 -0.08293 2.01999 69 2PX 0.05734 0.05067 -0.04447 -0.12004 -0.02144 70 2PY 0.03993 -0.01485 -0.04255 -0.01567 -0.10320 71 2PZ 0.01380 0.01968 -0.02570 -0.05113 -0.05838 72 3S 1.09378 -0.87454 0.19930 0.23386 3.08884 73 3PX -0.12323 0.00026 0.11139 0.47600 0.03550 74 3PY -0.01892 0.03298 0.11775 0.05131 0.19266 75 3PZ 0.15464 -0.14111 -0.05328 0.03220 0.14879 76 4XX -0.79899 0.68625 -0.04495 0.06792 -1.65073 77 4YY -0.84321 0.72495 -0.05504 0.01183 -1.48788 78 4ZZ -0.88264 0.76366 -0.09095 -0.05038 -1.45498 79 4XY 0.00821 0.06361 -0.08357 -0.14913 0.03031 80 4XZ 0.07491 -0.02366 -0.05369 -0.07609 -0.11552 81 4YZ 0.00829 -0.01793 -0.05911 -0.07692 -0.02762 82 9 C 1S -0.15326 0.27136 -0.07300 -0.30503 0.22727 83 2S 0.97747 -1.61646 0.39641 1.63501 -1.31043 84 2PX 0.02222 -0.01131 -0.01953 -0.05519 0.06576 85 2PY -0.01334 0.00535 -0.00349 0.00554 -0.05125 86 2PZ 0.00997 -0.00200 -0.00422 -0.01726 0.00389 87 3S 0.34090 -1.10521 0.38714 1.83762 -1.82461 88 3PX -0.12273 0.09835 -0.01593 0.12491 -0.18876 89 3PY 0.07919 -0.05065 0.04001 0.00548 0.12723 90 3PZ -0.09884 0.05825 0.03047 0.09281 -0.02526 91 4XX -0.53840 0.99856 -0.29003 -1.16097 1.02351 92 4YY -0.58987 1.03468 -0.27001 -1.14161 0.90682 93 4ZZ -0.62101 1.05687 -0.27273 -1.13996 0.82595 94 4XY -0.05469 0.04657 0.00893 0.01864 -0.13692 95 4XZ -0.00054 -0.00174 0.00852 0.01166 0.03547 96 4YZ -0.01428 -0.00382 0.00461 0.01200 -0.00205 97 10 H 1S 0.06970 -0.08234 0.01389 0.05325 -0.01595 98 2S -0.16112 0.28707 -0.05420 -0.25428 0.28955 99 11 H 1S 0.07111 -0.07965 0.01572 0.04774 -0.01460 100 2S -0.10714 0.24804 -0.11923 -0.38858 0.25046 101 12 H 1S 0.05637 -0.09838 0.02000 0.05009 -0.00270 102 2S -0.16469 0.32085 -0.10887 -0.33274 0.23678 103 13 H 1S 0.10588 -0.06926 0.00069 -0.02438 0.02140 104 2S -0.18191 0.19263 -0.02149 -0.06862 -0.44110 105 14 H 1S 0.03272 -0.04627 0.00703 0.00756 0.00158 106 2S -0.30118 0.26987 0.09980 0.04277 -0.43406 107 15 H 1S 0.10802 -0.04413 -0.05687 -0.05891 -0.02487 108 2S -0.24357 0.01096 0.12280 0.31606 0.15051 109 16 H 1S 0.09863 0.06318 0.01033 0.00737 -0.02024 110 2S -0.16900 -0.11285 -0.00579 0.09451 0.16164 111 17 H 1S 0.07125 0.05929 0.08253 -0.00635 -0.01378 112 2S -0.17715 -0.20399 -0.39594 0.01826 -0.00159 113 18 H 1S 0.08344 0.06622 0.06595 -0.00990 -0.02224 114 2S -0.05693 -0.15437 -0.49151 0.09372 0.04293 115 19 H 1S 0.06189 0.04504 0.08649 -0.01475 -0.00604 116 2S -0.18282 -0.09480 -0.44292 0.14037 0.01815 116 V Eigenvalues -- 4.34709 1 1 C 1S 0.17760 2 2S -0.99905 3 2PX -0.02659 4 2PY 0.06064 5 2PZ 0.04788 6 3S -1.76063 7 3PX 0.16711 8 3PY -0.22000 9 3PZ -0.10961 10 4XX 0.67362 11 4YY 0.79446 12 4ZZ 0.71625 13 4XY -0.07893 14 4XZ -0.07264 15 4YZ 0.14595 16 2 C 1S -0.41364 17 2S 2.09415 18 2PX 0.11643 19 2PY 0.02708 20 2PZ 0.05442 21 3S 3.57147 22 3PX -0.27891 23 3PY -0.05868 24 3PZ -0.28009 25 4XX -1.73701 26 4YY -1.61313 27 4ZZ -1.55249 28 4XY 0.11121 29 4XZ 0.11669 30 4YZ -0.04832 31 3 C 1S 0.10761 32 2S -0.69778 33 2PX 0.00752 34 2PY 0.00817 35 2PZ 0.00548 36 3S -1.07090 37 3PX -0.17885 38 3PY 0.18206 39 3PZ -0.07898 40 4XX 0.40414 41 4YY 0.50296 42 4ZZ 0.45022 43 4XY 0.01863 44 4XZ -0.03075 45 4YZ -0.09383 46 4 H 1S -0.01160 47 2S 0.11614 48 5 H 1S 0.01341 49 2S 0.21169 50 6 H 1S 0.00631 51 2S 0.08726 52 7 C 1S 0.17384 53 2S -1.01281 54 2PX 0.11999 55 2PY -0.03722 56 2PZ -0.08946 57 3S -1.95373 58 3PX -0.41935 59 3PY 0.17850 60 3PZ 0.32817 61 4XX 1.03353 62 4YY 0.68002 63 4ZZ 0.65137 64 4XY 0.08042 65 4XZ 0.03269 66 4YZ 0.01742 67 8 C 1S -0.12360 68 2S 0.71894 69 2PX -0.04050 70 2PY -0.04904 71 2PZ -0.04337 72 3S 1.06558 73 3PX 0.23399 74 3PY -0.01608 75 3PZ -0.02823 76 4XX -0.54961 77 4YY -0.50758 78 4ZZ -0.52511 79 4XY -0.03875 80 4XZ -0.08045 81 4YZ -0.09471 82 9 C 1S 0.03275 83 2S -0.24609 84 2PX 0.01105 85 2PY -0.01868 86 2PZ 0.00656 87 3S -0.20828 88 3PX -0.00230 89 3PY 0.02433 90 3PZ 0.00057 91 4XX 0.18553 92 4YY 0.15187 93 4ZZ 0.11962 94 4XY -0.03848 95 4XZ 0.02087 96 4YZ -0.00809 97 10 H 1S -0.00718 98 2S 0.05562 99 11 H 1S 0.00759 100 2S 0.00628 101 12 H 1S -0.00974 102 2S 0.02530 103 13 H 1S 0.01948 104 2S -0.26946 105 14 H 1S -0.01645 106 2S -0.07565 107 15 H 1S -0.01922 108 2S 0.06673 109 16 H 1S 0.01771 110 2S -0.40397 111 17 H 1S 0.01063 112 2S 0.19613 113 18 H 1S 0.00446 114 2S 0.26060 115 19 H 1S 0.00852 116 2S 0.19612 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05064 2 2S -0.05237 0.29754 3 2PX -0.00523 0.00978 0.40888 4 2PY 0.00709 -0.00968 0.01976 0.38928 5 2PZ 0.00470 -0.00526 0.01212 -0.02169 0.40277 6 3S -0.18154 0.28237 0.01396 -0.03024 -0.02381 7 3PX 0.00038 0.00161 0.19778 0.02489 0.01181 8 3PY 0.00081 -0.00405 0.01856 0.17346 -0.02830 9 3PZ 0.00149 -0.00350 0.00838 -0.02555 0.18170 10 4XX -0.01851 -0.00015 0.01851 0.00865 -0.00628 11 4YY -0.01737 -0.00245 -0.00426 -0.00728 0.01508 12 4ZZ -0.01823 -0.00096 -0.01166 -0.00499 -0.01089 13 4XY -0.00117 0.00234 0.01004 -0.00525 -0.00525 14 4XZ -0.00077 0.00145 -0.00752 -0.00532 -0.01403 15 4YZ 0.00135 -0.00278 -0.00537 0.01741 -0.00554 16 2 C 1S 0.01150 -0.02218 0.03248 -0.05281 -0.03463 17 2S -0.02086 0.03702 -0.06411 0.11067 0.07561 18 2PX -0.02285 0.04534 -0.04542 0.09641 0.06719 19 2PY 0.04454 -0.08833 0.10242 -0.15677 -0.12854 20 2PZ 0.03541 -0.07290 0.08007 -0.14058 -0.08236 21 3S 0.00185 0.00734 -0.10644 0.12549 0.07061 22 3PX -0.00129 0.00793 0.01621 0.04001 0.03845 23 3PY 0.00893 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-0.00025 106 2S 0.00080 0.00008 -0.00120 -0.00003 -0.00405 107 15 H 1S 0.00005 0.00000 -0.00000 -0.00001 0.00000 108 2S 0.00018 0.00001 -0.00016 -0.00070 0.00011 109 16 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 110 2S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 111 17 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 112 2S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 113 18 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 114 2S 0.00000 -0.00000 -0.00000 -0.00000 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 86 87 88 89 90 86 2PZ 0.41786 87 3S 0.00000 0.28220 88 3PX 0.00000 0.00000 0.07081 89 3PY 0.00000 0.00000 -0.00000 0.09095 90 3PZ 0.11589 0.00000 0.00000 0.00000 0.10033 91 4XX 0.00000 -0.00252 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00051 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00212 0.00000 0.00000 0.00000 94 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 95 4XZ 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 0.01377 0.03936 0.03113 0.02828 0.00951 98 2S 0.00713 0.01915 0.02539 0.02298 0.00778 99 11 H 1S 0.07381 0.04190 0.00524 0.00807 0.05153 100 2S 0.04160 0.02119 0.00465 0.00712 0.04539 101 12 H 1S 0.04104 0.04185 0.00207 0.03693 0.02742 102 2S 0.02274 0.02168 0.00191 0.03192 0.02426 103 13 H 1S -0.00007 -0.00155 -0.00199 -0.00112 -0.00096 104 2S -0.00127 -0.00332 -0.00545 -0.00284 -0.00329 105 14 H 1S -0.00008 -0.00155 0.00013 -0.00240 -0.00142 106 2S -0.00153 -0.00312 0.00090 -0.00820 -0.00414 107 15 H 1S -0.00001 -0.00031 -0.00021 0.00003 -0.00026 108 2S 0.00029 -0.00074 -0.00107 0.00036 0.00100 109 16 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 110 2S 0.00000 -0.00001 -0.00007 -0.00000 0.00000 111 17 H 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 112 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 113 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S -0.00000 0.00001 -0.00004 0.00002 -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 0.00092 92 4YY -0.00002 0.00060 93 4ZZ -0.00014 0.00002 0.00095 94 4XY 0.00000 -0.00000 0.00000 0.00110 95 4XZ -0.00000 -0.00000 0.00000 0.00000 0.00062 96 4YZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 97 10 H 1S 0.00072 0.00055 -0.00064 0.00296 0.00097 98 2S 0.00099 0.00047 -0.00112 0.00049 0.00017 99 11 H 1S -0.00086 -0.00075 0.00391 0.00021 0.00130 100 2S -0.00138 -0.00128 0.00327 0.00005 0.00025 101 12 H 1S -0.00088 0.00179 0.00053 0.00018 0.00013 102 2S -0.00188 0.00187 0.00047 0.00002 0.00002 103 13 H 1S 0.00001 0.00000 0.00000 0.00002 0.00002 104 2S -0.00007 -0.00002 0.00015 0.00005 0.00011 105 14 H 1S -0.00002 0.00004 0.00000 0.00003 0.00001 106 2S -0.00036 0.00042 0.00009 0.00005 0.00001 107 15 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 108 2S -0.00004 0.00001 0.00003 -0.00000 -0.00003 109 16 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 110 2S 0.00000 -0.00000 -0.00000 0.00000 0.00000 111 17 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 112 2S -0.00000 0.00000 0.00000 -0.00000 0.00000 113 18 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 114 2S 0.00000 -0.00000 0.00000 -0.00000 -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 0.00137 97 10 H 1S 0.00090 0.20846 98 2S 0.00016 0.08742 0.09256 99 11 H 1S 0.00166 -0.00037 -0.00469 0.20970 100 2S 0.00032 -0.00544 -0.01196 0.09487 0.11019 101 12 H 1S 0.00376 -0.00039 -0.00481 -0.00042 -0.00563 102 2S 0.00073 -0.00561 -0.01260 -0.00566 -0.01369 103 13 H 1S 0.00001 -0.00000 -0.00022 0.00000 0.00028 104 2S 0.00007 -0.00032 -0.00076 0.00030 0.00280 105 14 H 1S 0.00004 -0.00001 -0.00075 -0.00001 -0.00027 106 2S 0.00018 -0.00079 -0.00322 -0.00050 -0.00170 107 15 H 1S 0.00000 0.00000 0.00001 -0.00000 0.00030 108 2S 0.00001 -0.00000 0.00000 0.00058 0.00339 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 17 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 112 2S 0.00000 0.00000 0.00000 -0.00000 -0.00000 113 18 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 114 2S 0.00000 0.00000 0.00000 0.00000 -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 0.20934 102 2S 0.09370 0.10716 103 13 H 1S -0.00000 -0.00030 0.20996 104 2S -0.00048 -0.00183 0.08690 0.09728 105 14 H 1S 0.00000 0.00028 -0.00029 -0.00464 0.20303 106 2S 0.00035 0.00301 -0.00490 -0.01133 0.08663 107 15 H 1S -0.00000 0.00001 0.00000 0.00033 -0.00000 108 2S -0.00002 -0.00006 0.00036 0.00322 -0.00017 109 16 H 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 110 2S -0.00000 -0.00001 0.00001 0.00012 -0.00002 111 17 H 1S 0.00000 -0.00000 -0.00000 -0.00003 0.00000 112 2S 0.00000 0.00000 -0.00001 -0.00024 0.00003 113 18 H 1S -0.00000 -0.00000 -0.00001 0.00070 -0.00000 114 2S -0.00000 -0.00001 0.00034 0.00329 -0.00002 115 19 H 1S 0.00000 -0.00000 0.00000 -0.00001 0.00000 116 2S 0.00000 -0.00000 0.00001 -0.00007 -0.00000 106 107 108 109 110 106 2S 0.09989 107 15 H 1S -0.00010 0.21250 108 2S -0.00002 0.08135 0.08988 109 16 H 1S -0.00001 -0.00003 -0.00097 0.21121 110 2S -0.00034 -0.00089 -0.00300 0.08888 0.10198 111 17 H 1S 0.00003 0.00000 -0.00000 -0.00000 -0.00029 112 2S 0.00044 0.00000 -0.00003 -0.00016 -0.00092 113 18 H 1S -0.00001 -0.00000 -0.00000 0.00000 0.00032 114 2S -0.00025 -0.00000 -0.00006 0.00032 0.00321 115 19 H 1S -0.00000 -0.00000 -0.00000 -0.00001 -0.00061 116 2S -0.00001 -0.00000 -0.00009 -0.00047 -0.00213 111 112 113 114 115 111 17 H 1S 0.20853 112 2S 0.09113 0.10147 113 18 H 1S -0.00040 -0.00531 0.21101 114 2S -0.00569 -0.01326 0.09576 0.11335 115 19 H 1S -0.00037 -0.00515 -0.00039 -0.00568 0.20890 116 2S -0.00474 -0.01165 -0.00510 -0.01299 0.08922 116 116 2S 0.09704 Gross orbital populations: 1 1 1 C 1S 1.99185 2 2S 0.67528 3 2PX 0.72519 4 2PY 0.69833 5 2PZ 0.71732 6 3S 0.65499 7 3PX 0.35632 8 3PY 0.29503 9 3PZ 0.32504 10 4XX 0.00543 11 4YY 0.00103 12 4ZZ 0.00285 13 4XY 0.00396 14 4XZ 0.00575 15 4YZ 0.00826 16 2 C 1S 1.99240 17 2S 0.69078 18 2PX 0.71638 19 2PY 0.66445 20 2PZ 0.71399 21 3S 0.59780 22 3PX 0.20328 23 3PY 0.25577 24 3PZ 0.31406 25 4XX 0.00133 26 4YY -0.00329 27 4ZZ 0.00141 28 4XY 0.00759 29 4XZ 0.01027 30 4YZ 0.00761 31 3 C 1S 1.99197 32 2S 0.68075 33 2PX 0.74569 34 2PY 0.64528 35 2PZ 0.70041 36 3S 0.70363 37 3PX 0.40029 38 3PY 0.27291 39 3PZ 0.34013 40 4XX 0.00835 41 4YY -0.00121 42 4ZZ 0.00239 43 4XY 0.00450 44 4XZ 0.00608 45 4YZ 0.00824 46 4 H 1S 0.51803 47 2S 0.25646 48 5 H 1S 0.50720 49 2S 0.23413 50 6 H 1S 0.51925 51 2S 0.25609 52 7 C 1S 1.99259 53 2S 0.76824 54 2PX 0.81791 55 2PY 0.47812 56 2PZ 0.60510 57 3S 0.58977 58 3PX 0.17914 59 3PY 0.22958 60 3PZ 0.25146 61 4XX 0.00102 62 4YY -0.01382 63 4ZZ -0.00609 64 4XY 0.01031 65 4XZ 0.01096 66 4YZ 0.00694 67 8 C 1S 1.99209 68 2S 0.68353 69 2PX 0.71452 70 2PY 0.69908 71 2PZ 0.72224 72 3S 0.62813 73 3PX 0.25807 74 3PY 0.29519 75 3PZ 0.33656 76 4XX -0.00324 77 4YY -0.00278 78 4ZZ 0.00376 79 4XY 0.00716 80 4XZ 0.00952 81 4YZ 0.01203 82 9 C 1S 1.99183 83 2S 0.67600 84 2PX 0.67266 85 2PY 0.71954 86 2PZ 0.73723 87 3S 0.66093 88 3PX 0.27225 89 3PY 0.34253 90 3PZ 0.36619 91 4XX -0.00169 92 4YY 0.00079 93 4ZZ 0.00479 94 4XY 0.00864 95 4XZ 0.00500 96 4YZ 0.00977 97 10 H 1S 0.51878 98 2S 0.26406 99 11 H 1S 0.52156 100 2S 0.28646 101 12 H 1S 0.52114 102 2S 0.28105 103 13 H 1S 0.51904 104 2S 0.25557 105 14 H 1S 0.49519 106 2S 0.24554 107 15 H 1S 0.52054 108 2S 0.22602 109 16 H 1S 0.51957 110 2S 0.24496 111 17 H 1S 0.51853 112 2S 0.27418 113 18 H 1S 0.52322 114 2S 0.29034 115 19 H 1S 0.51923 116 2S 0.27040 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.090010 0.371674 -0.039792 0.003010 -0.002979 -0.002143 2 C 0.371674 5.018332 0.251354 -0.028572 -0.021432 -0.026134 3 C -0.039792 0.251354 5.233114 0.367766 0.367588 0.373286 4 H 0.003010 -0.028572 0.367766 0.476607 -0.019651 -0.023477 5 H -0.002979 -0.021432 0.367588 -0.019651 0.437518 -0.019050 6 H -0.002143 -0.026134 0.373286 -0.023477 -0.019050 0.473751 7 C -0.050245 0.392415 -0.005851 -0.001166 0.002095 -0.011040 8 C -0.006371 -0.038865 -0.006166 -0.000105 0.000060 0.002560 9 C 0.000193 0.003023 -0.000990 0.000179 0.000021 -0.000274 10 H 0.000000 -0.000107 0.000010 0.000000 -0.000000 0.000000 11 H -0.000003 0.000132 -0.000038 0.000008 0.000000 -0.000007 12 H 0.000008 -0.000183 0.000917 0.000017 -0.000010 0.000451 13 H 0.003584 -0.004124 -0.001142 0.000032 0.000012 0.000699 14 H 0.000373 -0.000537 0.001153 -0.000018 -0.000016 0.000010 15 H 0.003470 -0.036777 -0.002383 0.001403 -0.000067 0.000055 16 H -0.032993 0.379815 -0.025479 -0.001456 -0.005521 0.003294 17 H 0.377181 -0.028474 0.003321 -0.000104 0.000057 -0.000021 18 H 0.375049 -0.031519 -0.003363 0.000018 -0.000539 0.003518 19 H 0.376624 -0.026176 -0.003905 -0.000001 0.003246 -0.000133 7 8 9 10 11 12 1 C -0.050245 -0.006371 0.000193 0.000000 -0.000003 0.000008 2 C 0.392415 -0.038865 0.003023 -0.000107 0.000132 -0.000183 3 C -0.005851 -0.006166 -0.000990 0.000010 -0.000038 0.000917 4 H -0.001166 -0.000105 0.000179 0.000000 0.000008 0.000017 5 H 0.002095 0.000060 0.000021 -0.000000 0.000000 -0.000010 6 H -0.011040 0.002560 -0.000274 0.000000 -0.000007 0.000451 7 C 5.014941 0.382383 -0.037358 0.003778 -0.003898 -0.006048 8 C 0.382383 5.095955 0.336005 -0.024578 -0.036030 -0.033295 9 C -0.037358 0.336005 5.077580 0.379783 0.380900 0.384300 10 H 0.003778 -0.024578 0.379783 0.475862 -0.022465 -0.023402 11 H -0.003898 -0.036030 0.380900 -0.022465 0.509639 -0.025393 12 H -0.006048 -0.033295 0.384300 -0.023402 -0.025393 0.503895 13 H -0.040880 0.377786 -0.028720 -0.001294 0.003380 -0.002616 14 H -0.026192 0.341409 -0.026419 -0.004766 -0.002475 0.003639 15 H 0.355994 -0.041303 -0.001675 0.000010 0.004268 -0.000066 16 H -0.041847 0.003719 -0.000079 0.000002 0.000000 -0.000007 17 H -0.004197 0.000480 -0.000012 0.000000 -0.000000 0.000001 18 H -0.006557 0.002077 -0.000012 0.000003 -0.000000 -0.000010 19 H 0.004921 0.000132 -0.000002 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.003584 0.000373 0.003470 -0.032993 0.377181 0.375049 2 C -0.004124 -0.000537 -0.036777 0.379815 -0.028474 -0.031519 3 C -0.001142 0.001153 -0.002383 -0.025479 0.003321 -0.003363 4 H 0.000032 -0.000018 0.001403 -0.001456 -0.000104 0.000018 5 H 0.000012 -0.000016 -0.000067 -0.005521 0.000057 -0.000539 6 H 0.000699 0.000010 0.000055 0.003294 -0.000021 0.003518 7 C -0.040880 -0.026192 0.355994 -0.041847 -0.004197 -0.006557 8 C 0.377786 0.341409 -0.041303 0.003719 0.000480 0.002077 9 C -0.028720 -0.026419 -0.001675 -0.000079 -0.000012 -0.000012 10 H -0.001294 -0.004766 0.000010 0.000002 0.000000 0.000003 11 H 0.003380 -0.002475 0.004268 0.000000 -0.000000 -0.000000 12 H -0.002616 0.003639 -0.000066 -0.000007 0.000001 -0.000010 13 H 0.481042 -0.021157 0.003910 0.000130 -0.000287 0.004316 14 H -0.021157 0.476176 -0.000294 -0.000371 0.000497 -0.000273 15 H 0.003910 -0.000294 0.465084 -0.004874 -0.000036 -0.000062 16 H 0.000130 -0.000371 -0.004874 0.490948 -0.001374 0.003849 17 H -0.000287 0.000497 -0.000036 -0.001374 0.492250 -0.024664 18 H 0.004316 -0.000273 -0.000062 0.003849 -0.024664 0.515888 19 H -0.000069 -0.000010 -0.000094 -0.003218 -0.021908 -0.024152 19 1 C 0.376624 2 C -0.026176 3 C -0.003905 4 H -0.000001 5 H 0.003246 6 H -0.000133 7 C 0.004921 8 C 0.000132 9 C -0.000002 10 H -0.000000 11 H 0.000000 12 H -0.000000 13 H -0.000069 14 H -0.000010 15 H -0.000094 16 H -0.003218 17 H -0.021908 18 H -0.024152 19 H 0.484374 Mulliken charges: 1 1 C -0.466649 2 C -0.173845 3 C -0.509399 4 H 0.225508 5 H 0.258668 6 H 0.224651 7 C 0.078753 8 C -0.355853 9 C -0.466444 10 H 0.217164 11 H 0.191980 12 H 0.197804 13 H 0.225397 14 H 0.259272 15 H 0.253437 16 H 0.235463 17 H 0.207288 18 H 0.186434 19 H 0.210372 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.137444 2 C 0.061618 3 C 0.199428 7 C 0.332191 8 C 0.128816 9 C 0.140504 Electronic spatial extent (au): = 775.7871 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1658 Y= 0.4358 Z= 1.1213 Tot= 1.2143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.4350 YY= -31.6652 ZZ= -33.5201 XY= 2.1580 XZ= -0.4581 YZ= 0.1716 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4385 YY= -1.7918 ZZ= -3.6467 XY= 2.1580 XZ= -0.4581 YZ= 0.1716 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1763 YYY= 1.8169 ZZZ= 3.0327 XYY= 2.8650 XXY= -0.7716 XXZ= -1.3364 XZZ= -0.7664 YZZ= 1.1293 YYZ= 0.6585 XYZ= -0.5964 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -581.0739 YYYY= -212.6295 ZZZZ= -104.2226 XXXY= 11.1131 XXXZ= 1.7339 YYYX= 6.4180 YYYZ= -2.3242 ZZZX= 0.0089 ZZZY= 2.5995 XXYY= -135.1640 XXZZ= -123.4699 YYZZ= -52.9258 XXYZ= 0.4544 YYXZ= -1.7048 ZZXY= 0.4243 N-N= 2.473112785311D+02 E-N=-1.029575946207D+03 KE= 2.337478383214D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.485978 15.886260 2 O -10.416218 15.886374 3 O -10.399048 15.883130 4 O -10.397183 15.883194 5 O -10.354256 15.881672 6 O -10.350464 15.882106 7 O -1.056390 1.409751 8 O -0.970201 1.395895 9 O -0.881821 1.351975 10 O -0.871921 1.414924 11 O -0.813278 1.352213 12 O -0.750223 1.270023 13 O -0.700891 0.992255 14 O -0.648562 1.115982 15 O -0.632627 1.020086 16 O -0.615752 1.064546 17 O -0.592864 1.090197 18 O -0.589938 1.096275 19 O -0.562238 1.139979 20 O -0.551648 1.234721 21 O -0.551007 1.084480 22 O -0.533845 1.099466 23 O -0.527903 1.179232 24 O -0.522367 1.259182 25 V -0.296902 1.459903 26 V -0.100130 0.930369 27 V -0.080151 0.936909 28 V -0.053850 1.323903 29 V -0.050108 0.972587 30 V -0.034807 1.085823 31 V -0.023146 1.122131 32 V -0.014015 1.155350 33 V -0.011366 1.020213 34 V 0.002399 1.054322 35 V 0.008057 1.111467 36 V 0.022432 1.176159 37 V 0.025894 1.115849 38 V 0.033830 1.114758 39 V 0.041917 1.201939 40 V 0.049871 1.427058 41 V 0.062881 1.266149 42 V 0.125385 1.616566 43 V 0.161049 1.505731 44 V 0.289822 1.642958 45 V 0.301090 1.735025 46 V 0.308474 1.652662 47 V 0.345670 1.640980 48 V 0.360113 1.952475 49 V 0.369836 1.896307 50 V 0.395667 1.941013 51 V 0.400797 2.033209 52 V 0.433236 2.222454 53 V 0.456596 2.369994 54 V 0.491470 2.298377 55 V 0.519892 2.424342 56 V 0.553697 2.245286 57 V 0.572081 2.668141 58 V 0.582779 2.184991 59 V 0.611271 2.357721 60 V 0.633860 2.336554 61 V 0.673026 2.469230 62 V 0.678448 2.472516 63 V 0.689076 2.478433 64 V 0.696765 2.421185 65 V 0.723847 2.510911 66 V 0.734437 2.610771 67 V 0.740954 2.548062 68 V 0.752949 2.403470 69 V 0.761464 2.450833 70 V 0.781508 2.247134 71 V 0.804683 2.579031 72 V 0.808593 2.722901 73 V 0.838645 2.634006 74 V 0.854260 2.281808 75 V 0.970975 2.297439 76 V 0.994747 2.196522 77 V 1.076398 2.326612 78 V 1.106298 2.438695 79 V 1.228216 2.567811 80 V 1.299590 2.562870 81 V 1.349308 2.678656 82 V 1.374038 2.636164 83 V 1.402834 2.782839 84 V 1.452543 2.739693 85 V 1.514996 2.944813 86 V 1.605573 3.181142 87 V 1.611509 3.077667 88 V 1.644074 3.118985 89 V 1.683072 3.180680 90 V 1.719532 3.201296 91 V 1.768596 3.221183 92 V 1.805351 3.271298 93 V 1.859924 3.447195 94 V 1.863021 3.399668 95 V 1.913856 3.404367 96 V 1.948137 3.534266 97 V 2.015914 3.543514 98 V 2.045520 3.628360 99 V 2.064989 3.625153 100 V 2.079855 3.648762 101 V 2.120403 3.690445 102 V 2.151174 3.746470 103 V 2.180263 3.723915 104 V 2.209562 3.812202 105 V 2.291942 3.880049 106 V 2.354357 4.054293 107 V 2.362842 4.169351 108 V 2.444207 4.231246 109 V 2.569910 4.490543 110 V 2.679843 4.639311 111 V 3.913284 10.197951 112 V 3.993835 10.212317 113 V 4.101260 10.271501 114 V 4.112220 10.396435 115 V 4.265847 10.428222 116 V 4.347091 10.384232 Total kinetic energy from orbitals= 2.337478383214D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/611652/Gau-7010.EIn" output file "/scratch/webmo-13362/611652/Gau-7010.EOu" message file "/scratch/webmo-13362/611652/Gau-7010.EMs" fchk file "/scratch/webmo-13362/611652/Gau-7010.EFC" mat. el file "/scratch/webmo-13362/611652/Gau-7010.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/611652/Gau-7010.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) secondary cation NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.35422 2 C 1 s Val( 2s) 1.10997 -0.35963 3 C 1 s Ryd( 3s) 0.00040 1.10108 4 C 1 s Ryd( 4s) 0.00002 4.08396 5 C 1 px Val( 2p) 1.23470 -0.25654 6 C 1 px Ryd( 3p) 0.00258 0.51352 7 C 1 py Val( 2p) 1.14240 -0.24047 8 C 1 py Ryd( 3p) 0.00213 0.46651 9 C 1 pz Val( 2p) 1.20388 -0.24748 10 C 1 pz Ryd( 3p) 0.00210 0.48290 11 C 1 dxy Ryd( 3d) 0.00046 1.80438 12 C 1 dxz Ryd( 3d) 0.00080 1.82299 13 C 1 dyz Ryd( 3d) 0.00099 1.96329 14 C 1 dx2y2 Ryd( 3d) 0.00108 1.95242 15 C 1 dz2 Ryd( 3d) 0.00073 1.83856 16 C 2 s Cor( 1s) 1.99999 -10.41617 17 C 2 s Val( 2s) 1.00472 -0.36390 18 C 2 s Ryd( 3s) 0.00100 1.26270 19 C 2 s Ryd( 4s) 0.00006 4.19109 20 C 2 px Val( 2p) 1.09427 -0.26883 21 C 2 px Ryd( 3p) 0.00216 0.47796 22 C 2 py Val( 2p) 1.03096 -0.27935 23 C 2 py Ryd( 3p) 0.00246 0.56998 24 C 2 pz Val( 2p) 1.16748 -0.29332 25 C 2 pz Ryd( 3p) 0.00490 0.70970 26 C 2 dxy Ryd( 3d) 0.00082 1.81647 27 C 2 dxz Ryd( 3d) 0.00094 1.89994 28 C 2 dyz Ryd( 3d) 0.00088 1.95466 29 C 2 dx2y2 Ryd( 3d) 0.00112 2.05246 30 C 2 dz2 Ryd( 3d) 0.00094 1.83206 31 C 3 s Cor( 1s) 1.99999 -10.39714 32 C 3 s Val( 2s) 1.15320 -0.42283 33 C 3 s Ryd( 3s) 0.00062 1.20098 34 C 3 s Ryd( 4s) 0.00000 3.91850 35 C 3 px Val( 2p) 1.28434 -0.29907 36 C 3 px Ryd( 3p) 0.00138 0.53184 37 C 3 py Val( 2p) 1.03703 -0.27322 38 C 3 py Ryd( 3p) 0.00194 0.46005 39 C 3 pz Val( 2p) 1.16977 -0.28423 40 C 3 pz Ryd( 3p) 0.00132 0.46187 41 C 3 dxy Ryd( 3d) 0.00058 1.70478 42 C 3 dxz Ryd( 3d) 0.00094 1.77347 43 C 3 dyz Ryd( 3d) 0.00114 1.89304 44 C 3 dx2y2 Ryd( 3d) 0.00101 1.92343 45 C 3 dz2 Ryd( 3d) 0.00079 1.79877 46 H 4 s Val( 1s) 0.72309 -0.06521 47 H 4 s Ryd( 2s) 0.00049 0.47281 48 H 5 s Val( 1s) 0.68564 -0.05507 49 H 5 s Ryd( 2s) 0.00051 0.48181 50 H 6 s Val( 1s) 0.73156 -0.06673 51 H 6 s Ryd( 2s) 0.00066 0.49964 52 C 7 s Cor( 1s) 2.00000 -10.48594 53 C 7 s Val( 2s) 1.03994 -0.40084 54 C 7 s Ryd( 3s) 0.00141 0.97851 55 C 7 s Ryd( 4s) 0.00007 4.04784 56 C 7 px Val( 2p) 1.06690 -0.24789 57 C 7 px Ryd( 3p) 0.00187 0.52874 58 C 7 py Val( 2p) 0.72868 -0.31709 59 C 7 py Ryd( 3p) 0.00214 0.57119 60 C 7 pz Val( 2p) 0.91206 -0.31204 61 C 7 pz Ryd( 3p) 0.00234 0.61063 62 C 7 dxy Ryd( 3d) 0.00103 1.84464 63 C 7 dxz Ryd( 3d) 0.00109 1.91533 64 C 7 dyz Ryd( 3d) 0.00116 1.84499 65 C 7 dx2y2 Ryd( 3d) 0.00089 1.97752 66 C 7 dz2 Ryd( 3d) 0.00052 1.69372 67 C 8 s Cor( 1s) 1.99999 -10.39901 68 C 8 s Val( 2s) 1.05930 -0.38125 69 C 8 s Ryd( 3s) 0.00100 1.16640 70 C 8 s Ryd( 4s) 0.00005 4.14128 71 C 8 px Val( 2p) 1.09347 -0.26341 72 C 8 px Ryd( 3p) 0.00329 0.51307 73 C 8 py Val( 2p) 1.16273 -0.29258 74 C 8 py Ryd( 3p) 0.00095 0.44491 75 C 8 pz Val( 2p) 1.22808 -0.29422 76 C 8 pz Ryd( 3p) 0.00329 0.59597 77 C 8 dxy Ryd( 3d) 0.00068 1.98541 78 C 8 dxz Ryd( 3d) 0.00103 1.88847 79 C 8 dyz Ryd( 3d) 0.00163 1.96487 80 C 8 dx2y2 Ryd( 3d) 0.00050 1.79112 81 C 8 dz2 Ryd( 3d) 0.00056 1.79013 82 C 9 s Cor( 1s) 1.99999 -10.35043 83 C 9 s Val( 2s) 1.12050 -0.36057 84 C 9 s Ryd( 3s) 0.00034 1.08141 85 C 9 s Ryd( 4s) 0.00002 4.08093 86 C 9 px Val( 2p) 1.07890 -0.22841 87 C 9 px Ryd( 3p) 0.00177 0.44501 88 C 9 py Val( 2p) 1.21181 -0.24363 89 C 9 py Ryd( 3p) 0.00182 0.47321 90 C 9 pz Val( 2p) 1.26366 -0.25111 91 C 9 pz Ryd( 3p) 0.00208 0.49553 92 C 9 dxy Ryd( 3d) 0.00097 1.98933 93 C 9 dxz Ryd( 3d) 0.00052 1.79451 94 C 9 dyz Ryd( 3d) 0.00135 1.97137 95 C 9 dx2y2 Ryd( 3d) 0.00043 1.75719 96 C 9 dz2 Ryd( 3d) 0.00079 1.84349 97 H 10 s Val( 1s) 0.72185 -0.02856 98 H 10 s Ryd( 2s) 0.00046 0.50390 99 H 11 s Val( 1s) 0.74489 -0.04907 100 H 11 s Ryd( 2s) 0.00067 0.51231 101 H 12 s Val( 1s) 0.74099 -0.04494 102 H 12 s Ryd( 2s) 0.00061 0.50818 103 H 13 s Val( 1s) 0.71064 -0.06415 104 H 13 s Ryd( 2s) 0.00097 0.51992 105 H 14 s Val( 1s) 0.65495 -0.10498 106 H 14 s Ryd( 2s) 0.00105 0.50577 107 H 15 s Val( 1s) 0.72309 -0.09877 108 H 15 s Ryd( 2s) 0.00124 0.40831 109 H 16 s Val( 1s) 0.68709 -0.05523 110 H 16 s Ryd( 2s) 0.00146 0.44858 111 H 17 s Val( 1s) 0.72596 -0.04482 112 H 17 s Ryd( 2s) 0.00048 0.50161 113 H 18 s Val( 1s) 0.74670 -0.05891 114 H 18 s Ryd( 2s) 0.00062 0.55198 115 H 19 s Val( 1s) 0.72326 -0.04058 116 H 19 s Ryd( 2s) 0.00049 0.51147 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.70224 1.99999 4.69095 0.01130 6.70224 C 2 -0.31271 1.99999 4.29743 0.01528 6.31271 C 3 -0.65405 1.99999 4.64435 0.00971 6.65405 H 4 0.27642 0.00000 0.72309 0.00049 0.72358 H 5 0.31385 0.00000 0.68564 0.00051 0.68615 H 6 0.26778 0.00000 0.73156 0.00066 0.73222 C 7 0.23992 2.00000 3.74758 0.01251 5.76008 C 8 -0.55655 1.99999 4.54358 0.01297 6.55655 C 9 -0.68495 1.99999 4.67488 0.01008 6.68495 H 10 0.27769 0.00000 0.72185 0.00046 0.72231 H 11 0.25444 0.00000 0.74489 0.00067 0.74556 H 12 0.25841 0.00000 0.74099 0.00061 0.74159 H 13 0.28839 0.00000 0.71064 0.00097 0.71161 H 14 0.34401 0.00000 0.65495 0.00105 0.65599 H 15 0.27568 0.00000 0.72309 0.00124 0.72432 H 16 0.31145 0.00000 0.68709 0.00146 0.68855 H 17 0.27356 0.00000 0.72596 0.00048 0.72644 H 18 0.25267 0.00000 0.74670 0.00062 0.74733 H 19 0.27624 0.00000 0.72326 0.00049 0.72376 ==================================================================== * Total * 1.00000 11.99997 35.91848 0.08156 48.00000 Natural Population --------------------------------------------------------- Core 11.99997 ( 99.9997% of 12) Valence 35.91848 ( 99.7736% of 36) Natural Minimal Basis 47.91844 ( 99.8301% of 48) Natural Rydberg Basis 0.08156 ( 0.1699% of 48) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.11)2p( 3.58)3p( 0.01) C 2 [core]2s( 1.00)2p( 3.29)3p( 0.01) C 3 [core]2s( 1.15)2p( 3.49) H 4 1s( 0.72) H 5 1s( 0.69) H 6 1s( 0.73) C 7 [core]2s( 1.04)2p( 2.71)3p( 0.01) C 8 [core]2s( 1.06)2p( 3.48)3p( 0.01) C 9 [core]2s( 1.12)2p( 3.55)3p( 0.01) H 10 1s( 0.72) H 11 1s( 0.74) H 12 1s( 0.74) H 13 1s( 0.71) H 14 1s( 0.65) H 15 1s( 0.72) H 16 1s( 0.69) H 17 1s( 0.73) H 18 1s( 0.75) H 19 1s( 0.72) 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 45.86693 2.13307 6 16 0 2 2 3 2 2 1.86 46.50960 1.49040 6 17 0 1 1 2 3 2 1.79 47.33511 0.66489 6 18 0 0 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 11.99997 (100.000% of 12) Valence Lewis 35.33514 ( 98.153% of 36) ================== ============================= Total Lewis 47.33511 ( 98.615% of 48) ----------------------------------------------------- Valence non-Lewis 0.61757 ( 1.287% of 48) Rydberg non-Lewis 0.04732 ( 0.099% of 48) ================== ============================= Total non-Lewis 0.66489 ( 1.385% 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. (1.99999) 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. (2.00000) 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. (1.97888) BD ( 1) C 1- C 2 ( 46.37%) 0.6809* C 1 s( 26.97%)p 2.71( 72.96%)d 0.00( 0.07%) 0.0000 0.5192 -0.0126 0.0029 -0.3793 0.0014 0.6265 0.0104 0.4393 0.0130 -0.0143 -0.0105 0.0166 -0.0074 -0.0030 ( 53.63%) 0.7323* C 2 s( 30.07%)p 2.32( 69.89%)d 0.00( 0.04%) 0.0000 0.5483 -0.0072 -0.0014 0.3349 0.0192 -0.6228 -0.0028 -0.4451 0.0207 -0.0059 -0.0073 0.0149 -0.0067 0.0004 8. (1.98071) BD ( 1) C 1- H 17 ( 63.49%) 0.7968* C 1 s( 24.29%)p 3.11( 75.63%)d 0.00( 0.08%) 0.0000 0.4928 0.0025 -0.0008 -0.0410 0.0119 -0.7451 -0.0050 0.4461 -0.0157 0.0032 -0.0032 -0.0227 -0.0169 -0.0002 ( 36.51%) 0.6043* H 17 s(100.00%) 1.0000 0.0002 9. (1.98817) BD ( 1) C 1- H 18 ( 62.62%) 0.7913* C 1 s( 24.40%)p 3.09( 75.52%)d 0.00( 0.08%) 0.0000 0.4939 0.0044 -0.0006 -0.3943 0.0181 -0.1100 -0.0173 -0.7661 -0.0060 0.0009 0.0217 0.0039 0.0059 0.0179 ( 37.38%) 0.6114* H 18 s(100.00%) 1.0000 0.0005 10. (1.98529) BD ( 1) C 1- H 19 ( 63.69%) 0.7981* C 1 s( 24.31%)p 3.11( 75.61%)d 0.00( 0.08%) 0.0000 0.4930 0.0021 -0.0007 0.8352 -0.0035 0.1962 -0.0194 -0.1400 -0.0072 0.0138 -0.0061 -0.0010 0.0198 -0.0138 ( 36.31%) 0.6025* H 19 s(100.00%) 1.0000 0.0002 11. (1.79256) BD ( 1) C 2- C 3 ( 53.04%) 0.7283* C 2 s( 18.67%)p 4.35( 81.24%)d 0.00( 0.09%) 0.0000 0.4320 0.0066 0.0008 0.0585 0.0188 0.7580 -0.0030 -0.4838 0.0050 -0.0152 0.0100 -0.0183 -0.0136 -0.0062 ( 46.96%) 0.6852* C 3 s( 23.41%)p 3.27( 76.51%)d 0.00( 0.08%) 0.0000 0.4839 -0.0006 -0.0013 0.0069 0.0179 -0.7403 0.0035 0.4655 0.0046 0.0040 -0.0027 -0.0241 -0.0130 -0.0041 12. (1.98451) BD ( 1) C 2- C 7 ( 49.36%) 0.7026* C 2 s( 27.48%)p 2.64( 72.44%)d 0.00( 0.08%) 0.0000 0.5240 -0.0153 -0.0013 -0.8214 -0.0164 -0.1145 -0.0119 0.1881 0.0267 -0.0009 -0.0073 -0.0010 0.0243 -0.0137 ( 50.64%) 0.7116* C 7 s( 36.53%)p 1.74( 63.41%)d 0.00( 0.07%) 0.0000 0.6043 -0.0042 -0.0027 0.7801 0.0028 -0.1492 0.0011 -0.0532 0.0205 -0.0019 -0.0075 0.0013 0.0219 -0.0121 13. (1.95737) BD ( 1) C 2- H 16 ( 65.48%) 0.8092* C 2 s( 23.74%)p 3.21( 76.18%)d 0.00( 0.08%) 0.0000 0.4870 0.0130 0.0020 0.4553 0.0028 0.1525 -0.0206 0.7284 -0.0183 0.0080 0.0162 0.0124 0.0034 0.0179 ( 34.52%) 0.5875* H 16 s(100.00%) 1.0000 0.0039 14. (1.98850) BD ( 1) C 3- H 4 ( 63.77%) 0.7986* C 3 s( 27.54%)p 2.63( 72.37%)d 0.00( 0.09%) 0.0000 0.5248 0.0000 0.0004 -0.3624 0.0093 0.6231 0.0167 0.4512 -0.0142 -0.0153 -0.0131 0.0196 -0.0087 -0.0016 ( 36.23%) 0.6019* H 4 s(100.00%) 1.0000 0.0005 15. (1.94158) BD ( 1) C 3- H 5 ( 64.92%) 0.8057* C 3 s( 22.01%)p 3.54( 77.91%)d 0.00( 0.08%) 0.0000 0.4691 -0.0023 0.0000 0.8411 -0.0110 0.2117 0.0137 -0.1626 -0.0057 0.0044 -0.0038 0.0005 0.0239 -0.0142 ( 35.08%) 0.5923* H 5 s(100.00%) 1.0000 0.0013 16. (1.99444) BD ( 1) C 3- H 6 ( 63.50%) 0.7969* C 3 s( 26.92%)p 2.71( 72.99%)d 0.00( 0.09%) 0.0000 0.5188 0.0017 0.0004 -0.3999 0.0070 -0.1321 0.0216 -0.7429 -0.0123 0.0054 0.0212 0.0082 0.0047 0.0175 ( 36.50%) 0.6042* H 6 s(100.00%) 1.0000 0.0010 17. (1.98781) BD ( 1) C 7- C 8 ( 50.95%) 0.7138* C 7 s( 35.30%)p 1.83( 64.64%)d 0.00( 0.06%) 0.0000 0.5940 -0.0102 -0.0027 -0.5579 -0.0121 -0.3437 -0.0026 -0.4656 0.0087 0.0129 0.0162 0.0113 0.0071 0.0006 ( 49.05%) 0.7004* C 8 s( 27.03%)p 2.70( 72.89%)d 0.00( 0.08%) 0.0000 0.5197 -0.0166 -0.0005 0.6061 0.0162 0.4586 0.0117 0.3882 0.0079 0.0169 0.0189 0.0106 0.0062 -0.0019 18. (1.98215) BD ( 1) C 7- H 15 ( 63.99%) 0.7999* C 7 s( 27.92%)p 2.58( 71.97%)d 0.00( 0.10%) 0.0000 0.5283 0.0108 0.0049 -0.2713 0.0033 0.4932 -0.0168 0.6345 -0.0078 -0.0096 -0.0128 0.0251 -0.0066 0.0087 ( 36.01%) 0.6001* H 15 s(100.00%) 1.0000 0.0037 19. (1.96883) BD ( 1) C 8- C 9 ( 53.86%) 0.7339* C 8 s( 28.97%)p 2.45( 71.00%)d 0.00( 0.04%) 0.0000 0.5381 -0.0097 -0.0014 -0.7133 -0.0021 0.4326 -0.0094 -0.1170 -0.0178 -0.0140 -0.0002 -0.0003 0.0039 -0.0122 ( 46.14%) 0.6792* C 9 s( 26.07%)p 2.83( 73.87%)d 0.00( 0.06%) 0.0000 0.5104 -0.0138 0.0021 0.7410 0.0074 -0.4166 -0.0171 0.1252 -0.0014 -0.0174 0.0059 -0.0033 0.0117 -0.0120 20. (1.97325) BD ( 1) C 8- H 13 ( 64.47%) 0.8029* C 8 s( 24.91%)p 3.01( 75.01%)d 0.00( 0.08%) 0.0000 0.4990 0.0077 0.0009 0.2985 -0.0212 -0.3292 -0.0034 -0.7431 0.0057 -0.0067 -0.0180 0.0166 0.0005 0.0112 ( 35.53%) 0.5961* H 13 s(100.00%) 1.0000 0.0026 21. (1.86781) BD ( 1) C 8- H 14 ( 65.34%) 0.8083* C 8 s( 19.14%)p 4.22( 80.75%)d 0.01( 0.11%) 0.0000 0.4372 0.0157 0.0010 -0.1824 -0.0037 -0.7014 -0.0046 0.5307 -0.0232 0.0011 0.0003 -0.0285 -0.0119 0.0118 ( 34.66%) 0.5888* H 14 s(100.00%) 1.0000 0.0024 22. (1.98630) BD ( 1) C 9- H 10 ( 63.77%) 0.7985* C 9 s( 24.74%)p 3.04( 75.18%)d 0.00( 0.08%) 0.0000 0.4974 0.0016 -0.0006 -0.5926 -0.0051 -0.5435 0.0168 -0.3240 0.0029 0.0206 0.0116 0.0127 -0.0016 -0.0088 ( 36.23%) 0.6020* H 10 s(100.00%) 1.0000 0.0002 23. (1.99012) BD ( 1) C 9- H 11 ( 62.72%) 0.7920* C 9 s( 24.61%)p 3.06( 75.31%)d 0.00( 0.08%) 0.0000 0.4960 0.0046 -0.0005 -0.2886 -0.0189 0.3194 0.0046 0.7532 -0.0119 -0.0055 -0.0119 0.0157 -0.0007 0.0208 ( 37.28%) 0.6106* H 11 s(100.00%) 1.0000 0.0005 24. (1.98687) BD ( 1) C 9- H 12 ( 62.87%) 0.7929* C 9 s( 24.57%)p 3.07( 75.34%)d 0.00( 0.08%) 0.0000 0.4957 0.0040 -0.0005 0.1210 -0.0205 0.6539 0.0019 -0.5575 0.0006 0.0070 -0.0069 -0.0243 -0.0122 0.0028 ( 37.13%) 0.6093* H 12 s(100.00%) 1.0000 0.0005 ---------------- non-Lewis ---------------------------------------------------- 25. (0.44027) LV ( 1) C 7 s( 0.20%)p99.99( 99.75%)d 0.25( 0.05%) 0.0000 0.0436 -0.0084 0.0005 0.0749 -0.0063 0.7844 0.0182 -0.6133 -0.0155 0.0132 -0.0098 -0.0094 0.0034 0.0111 26. (0.01355) BD*( 1) C 1- C 2 ( 53.63%) 0.7323* C 1 s( 26.97%)p 2.71( 72.96%)d 0.00( 0.07%) 0.0000 0.5192 -0.0126 0.0029 -0.3793 0.0014 0.6265 0.0104 0.4393 0.0130 -0.0143 -0.0105 0.0166 -0.0074 -0.0030 ( 46.37%) -0.6809* C 2 s( 30.07%)p 2.32( 69.89%)d 0.00( 0.04%) 0.0000 0.5483 -0.0072 -0.0014 0.3349 0.0192 -0.6228 -0.0028 -0.4451 0.0207 -0.0059 -0.0073 0.0149 -0.0067 0.0004 27. (0.00428) BD*( 1) C 1- H 17 ( 36.51%) 0.6043* C 1 s( 24.29%)p 3.11( 75.63%)d 0.00( 0.08%) 0.0000 -0.4928 -0.0025 0.0008 0.0410 -0.0119 0.7451 0.0050 -0.4461 0.0157 -0.0032 0.0032 0.0227 0.0169 0.0002 ( 63.49%) -0.7968* H 17 s(100.00%) -1.0000 -0.0002 28. (0.00560) BD*( 1) C 1- H 18 ( 37.38%) 0.6114* C 1 s( 24.40%)p 3.09( 75.52%)d 0.00( 0.08%) 0.0000 -0.4939 -0.0044 0.0006 0.3943 -0.0181 0.1100 0.0173 0.7661 0.0060 -0.0009 -0.0217 -0.0039 -0.0059 -0.0179 ( 62.62%) -0.7913* H 18 s(100.00%) -1.0000 -0.0005 29. (0.00391) BD*( 1) C 1- H 19 ( 36.31%) 0.6025* C 1 s( 24.31%)p 3.11( 75.61%)d 0.00( 0.08%) 0.0000 -0.4930 -0.0021 0.0007 -0.8352 0.0035 -0.1962 0.0194 0.1400 0.0072 -0.0138 0.0061 0.0010 -0.0198 0.0138 ( 63.69%) -0.7981* H 19 s(100.00%) -1.0000 -0.0002 30. (0.01460) BD*( 1) C 2- C 3 ( 46.96%) 0.6852* C 2 s( 18.67%)p 4.35( 81.24%)d 0.00( 0.09%) 0.0000 -0.4320 -0.0066 -0.0008 -0.0585 -0.0188 -0.7580 0.0030 0.4838 -0.0050 0.0152 -0.0100 0.0183 0.0136 0.0062 ( 53.04%) -0.7283* C 3 s( 23.41%)p 3.27( 76.51%)d 0.00( 0.08%) 0.0000 -0.4839 0.0006 0.0013 -0.0069 -0.0179 0.7403 -0.0035 -0.4655 -0.0046 -0.0040 0.0027 0.0241 0.0130 0.0041 31. (0.02217) BD*( 1) C 2- C 7 ( 50.64%) 0.7116* C 2 s( 27.48%)p 2.64( 72.44%)d 0.00( 0.08%) 0.0000 -0.5240 0.0153 0.0013 0.8214 0.0164 0.1145 0.0119 -0.1881 -0.0267 0.0009 0.0073 0.0010 -0.0243 0.0137 ( 49.36%) -0.7026* C 7 s( 36.53%)p 1.74( 63.41%)d 0.00( 0.07%) 0.0000 -0.6043 0.0042 0.0027 -0.7801 -0.0028 0.1492 -0.0011 0.0532 -0.0205 0.0019 0.0075 -0.0013 -0.0219 0.0121 32. (0.01748) BD*( 1) C 2- H 16 ( 34.52%) 0.5875* C 2 s( 23.74%)p 3.21( 76.18%)d 0.00( 0.08%) 0.0000 -0.4870 -0.0130 -0.0020 -0.4553 -0.0028 -0.1525 0.0206 -0.7284 0.0183 -0.0080 -0.0162 -0.0124 -0.0034 -0.0179 ( 65.48%) -0.8092* H 16 s(100.00%) -1.0000 -0.0039 33. (0.00420) BD*( 1) C 3- H 4 ( 36.23%) 0.6019* C 3 s( 27.54%)p 2.63( 72.37%)d 0.00( 0.09%) 0.0000 -0.5248 0.0000 -0.0004 0.3624 -0.0093 -0.6231 -0.0167 -0.4512 0.0142 0.0153 0.0131 -0.0196 0.0087 0.0016 ( 63.77%) -0.7986* H 4 s(100.00%) -1.0000 -0.0005 34. (0.00684) BD*( 1) C 3- H 5 ( 35.08%) 0.5923* C 3 s( 22.01%)p 3.54( 77.91%)d 0.00( 0.08%) 0.0000 -0.4691 0.0023 0.0000 -0.8411 0.0110 -0.2117 -0.0137 0.1626 0.0057 -0.0044 0.0038 -0.0005 -0.0239 0.0142 ( 64.92%) -0.8057* H 5 s(100.00%) -1.0000 -0.0013 35. (0.00565) BD*( 1) C 3- H 6 ( 36.50%) 0.6042* C 3 s( 26.92%)p 2.71( 72.99%)d 0.00( 0.09%) 0.0000 -0.5188 -0.0017 -0.0004 0.3999 -0.0070 0.1321 -0.0216 0.7429 0.0123 -0.0054 -0.0212 -0.0082 -0.0047 -0.0175 ( 63.50%) -0.7969* H 6 s(100.00%) -1.0000 -0.0010 36. (0.01852) BD*( 1) C 7- C 8 ( 49.05%) 0.7004* C 7 s( 35.30%)p 1.83( 64.64%)d 0.00( 0.06%) 0.0000 0.5940 -0.0102 -0.0027 -0.5579 -0.0121 -0.3437 -0.0026 -0.4656 0.0087 0.0129 0.0162 0.0113 0.0071 0.0006 ( 50.95%) -0.7138* C 8 s( 27.03%)p 2.70( 72.89%)d 0.00( 0.08%) 0.0000 0.5197 -0.0166 -0.0005 0.6061 0.0162 0.4586 0.0117 0.3882 0.0079 0.0169 0.0189 0.0106 0.0062 -0.0019 37. (0.01459) BD*( 1) C 7- H 15 ( 36.01%) 0.6001* C 7 s( 27.92%)p 2.58( 71.97%)d 0.00( 0.10%) 0.0000 -0.5283 -0.0108 -0.0049 0.2713 -0.0033 -0.4932 0.0168 -0.6345 0.0078 0.0096 0.0128 -0.0251 0.0066 -0.0087 ( 63.99%) -0.7999* H 15 s(100.00%) -1.0000 -0.0037 38. (0.00629) BD*( 1) C 8- C 9 ( 46.14%) 0.6792* C 8 s( 28.97%)p 2.45( 71.00%)d 0.00( 0.04%) 0.0000 -0.5381 0.0097 0.0014 0.7133 0.0021 -0.4326 0.0094 0.1170 0.0178 0.0140 0.0002 0.0003 -0.0039 0.0122 ( 53.86%) -0.7339* C 9 s( 26.07%)p 2.83( 73.87%)d 0.00( 0.06%) 0.0000 -0.5104 0.0138 -0.0021 -0.7410 -0.0074 0.4166 0.0171 -0.1252 0.0014 0.0174 -0.0059 0.0033 -0.0117 0.0120 39. (0.01484) BD*( 1) C 8- H 13 ( 35.53%) 0.5961* C 8 s( 24.91%)p 3.01( 75.01%)d 0.00( 0.08%) 0.0000 -0.4990 -0.0077 -0.0009 -0.2985 0.0212 0.3292 0.0034 0.7431 -0.0057 0.0067 0.0180 -0.0166 -0.0005 -0.0112 ( 64.47%) -0.8029* H 13 s(100.00%) -1.0000 -0.0026 40. (0.01148) BD*( 1) C 8- H 14 ( 34.66%) 0.5888* C 8 s( 19.14%)p 4.22( 80.75%)d 0.01( 0.11%) 0.0000 -0.4372 -0.0157 -0.0010 0.1824 0.0037 0.7014 0.0046 -0.5307 0.0232 -0.0011 -0.0003 0.0285 0.0119 -0.0118 ( 65.34%) -0.8083* H 14 s(100.00%) -1.0000 -0.0024 41. (0.00334) BD*( 1) C 9- H 10 ( 36.23%) 0.6020* C 9 s( 24.74%)p 3.04( 75.18%)d 0.00( 0.08%) 0.0000 -0.4974 -0.0016 0.0006 0.5926 0.0051 0.5435 -0.0168 0.3240 -0.0029 -0.0206 -0.0116 -0.0127 0.0016 0.0088 ( 63.77%) -0.7985* H 10 s(100.00%) -1.0000 -0.0002 42. (0.00479) BD*( 1) C 9- H 11 ( 37.28%) 0.6106* C 9 s( 24.61%)p 3.06( 75.31%)d 0.00( 0.08%) 0.0000 -0.4960 -0.0046 0.0005 0.2886 0.0189 -0.3194 -0.0046 -0.7532 0.0119 0.0055 0.0119 -0.0157 0.0007 -0.0208 ( 62.72%) -0.7920* H 11 s(100.00%) -1.0000 -0.0005 43. (0.00517) BD*( 1) C 9- H 12 ( 37.13%) 0.6093* C 9 s( 24.57%)p 3.07( 75.34%)d 0.00( 0.08%) 0.0000 -0.4957 -0.0040 0.0005 -0.1210 0.0205 -0.6539 -0.0019 0.5575 -0.0006 -0.0070 0.0069 0.0243 0.0122 -0.0028 ( 62.87%) -0.7929* H 12 s(100.00%) -1.0000 -0.0005 44. (0.00270) RY ( 1) C 1 s( 3.93%)p23.29( 91.50%)d 1.16( 4.57%) 0.0000 -0.0077 0.1971 0.0194 0.0086 0.5669 -0.0045 -0.3559 0.0139 0.6832 0.0446 0.0253 0.1298 0.0439 0.1559 45. (0.00221) RY ( 2) C 1 s( 0.00%)p 1.00( 93.10%)d 0.07( 6.90%) 0.0000 -0.0030 0.0039 0.0006 0.0177 0.7163 0.0123 0.5865 -0.0060 -0.2710 0.0231 0.1183 -0.0270 -0.2307 -0.0219 46. (0.00031) RY ( 3) C 1 s( 23.34%)p 3.25( 75.79%)d 0.04( 0.86%) 0.0000 -0.0152 0.4826 0.0172 -0.0114 0.2235 0.0212 -0.5563 0.0182 -0.6306 -0.0138 -0.0349 0.0848 -0.0012 0.0064 47. (0.00011) RY ( 4) C 1 s( 56.28%)p 0.28( 15.63%)d 0.50( 28.08%) 0.0000 0.0102 0.6587 0.3589 -0.0020 -0.1463 -0.0078 0.3071 -0.0156 0.2007 -0.3092 -0.2437 -0.0464 -0.0148 -0.3513 48. (0.00002) RY ( 5) C 1 s( 4.01%)p 1.72( 6.90%)d22.23( 89.09%) 49. (0.00001) RY ( 6) C 1 s( 1.61%)p 2.14( 3.45%)d58.88( 94.93%) 50. (0.00000) RY ( 7) C 1 s( 4.06%)p 0.53( 2.14%)d23.07( 93.80%) 51. (0.00000) RY ( 8) C 1 s( 9.31%)p 0.20( 1.83%)d 9.54( 88.86%) 52. (0.00000) RY ( 9) C 1 s( 45.49%)p 0.05( 2.12%)d 1.15( 52.39%) 53. (0.00000) RY (10) C 1 s( 51.98%)p 0.15( 7.81%)d 0.77( 40.20%) 54. (0.00513) RY ( 1) C 2 s( 1.26%)p73.32( 92.68%)d 4.79( 6.05%) 0.0000 0.0068 0.1122 0.0035 -0.0220 -0.0939 -0.0167 -0.4992 -0.0314 -0.8167 0.1035 0.1903 -0.0191 0.0528 0.1022 55. (0.00128) RY ( 2) C 2 s( 1.35%)p66.92( 90.53%)d 6.00( 8.11%) 0.0000 -0.0153 0.1115 0.0292 -0.0195 0.9192 -0.0093 -0.2440 0.0206 0.0001 -0.2029 -0.0370 -0.0690 -0.0766 -0.1671 56. (0.00093) RY ( 3) C 2 s( 3.46%)p17.68( 61.10%)d10.26( 35.44%) 0.0000 0.0172 0.1851 -0.0032 -0.0170 0.2832 0.0052 0.6247 -0.0063 -0.3744 0.2895 -0.2973 0.2067 0.2401 0.2861 57. (0.00072) RY ( 4) C 2 s( 47.06%)p 0.10( 4.94%)d 1.02( 48.00%) 0.0000 0.0025 0.6793 -0.0957 -0.0240 -0.0850 -0.0147 0.2029 0.0011 0.0125 -0.4168 0.3921 0.2041 -0.2984 0.1478 58. (0.00037) RY ( 5) C 2 s( 0.81%)p 0.84( 0.68%)d99.99( 98.50%) 0.0000 0.0060 -0.0427 0.0793 -0.0190 0.0707 -0.0004 0.0364 0.0044 -0.0118 0.5842 0.0811 0.1719 -0.7697 -0.1226 59. (0.00026) RY ( 6) C 2 s( 1.42%)p20.40( 28.88%)d49.22( 69.70%) 0.0000 -0.0142 0.0585 0.1027 -0.0110 0.0604 0.0122 -0.4195 -0.0130 0.3298 0.1264 -0.1474 0.2756 0.0083 0.7637 60. (0.00011) RY ( 7) C 2 s( 26.94%)p 0.06( 1.63%)d 2.65( 71.43%) 0.0000 0.0063 0.4297 -0.2911 0.0029 -0.0494 -0.0147 -0.0536 0.0039 0.1035 0.2630 -0.2326 -0.7554 -0.0754 0.1215 61. (0.00008) RY ( 8) C 2 s( 37.46%)p 0.21( 8.00%)d 1.46( 54.53%) 62. (0.00001) RY ( 9) C 2 s( 4.60%)p 1.69( 7.78%)d19.03( 87.61%) 63. (0.00000) RY (10) C 2 s( 75.67%)p 0.05( 4.01%)d 0.27( 20.32%) 64. (0.00165) RY ( 1) C 3 s( 1.16%)p74.16( 86.32%)d10.75( 12.52%) 0.0000 -0.0037 0.1078 0.0039 -0.0070 -0.2440 0.0069 0.5904 0.0104 0.6744 0.1436 0.0329 -0.1626 0.1650 0.2231 65. (0.00143) RY ( 2) C 3 s( 23.75%)p 2.59( 61.59%)d 0.62( 14.67%) 0.0000 -0.0190 0.4869 0.0036 0.0205 0.7078 0.0036 0.3299 0.0002 -0.0746 -0.2814 0.2308 0.0114 -0.0679 0.0972 66. (0.00045) RY ( 3) C 3 s( 54.50%)p 0.37( 20.34%)d 0.46( 25.17%) 0.0000 -0.0010 0.7382 -0.0055 -0.0105 -0.3305 -0.0029 0.0774 -0.0017 -0.2967 0.3127 -0.2664 -0.1302 -0.0392 -0.2538 67. (0.00011) RY ( 4) C 3 s( 3.50%)p20.27( 70.85%)d 7.34( 25.65%) 0.0000 0.0190 0.1657 -0.0844 -0.0006 0.4067 0.0213 -0.5281 -0.0191 0.5132 0.3123 -0.3378 -0.1646 -0.1284 0.0366 68. (0.00003) RY ( 5) C 3 s( 14.83%)p 2.22( 32.93%)d 3.52( 52.25%) 69. (0.00002) RY ( 6) C 3 s( 0.19%)p19.62( 3.70%)d99.99( 96.12%) 70. (0.00001) RY ( 7) C 3 s( 7.88%)p 0.46( 3.63%)d11.22( 88.49%) 71. (0.00000) RY ( 8) C 3 s( 0.15%)p37.11( 5.54%)d99.99( 94.31%) 72. (0.00000) RY ( 9) C 3 s( 85.15%)p 0.02( 2.07%)d 0.15( 12.78%) 73. (0.00000) RY (10) C 3 s( 9.01%)p 1.47( 13.27%)d 8.63( 77.72%) 74. (0.00049) RY ( 1) H 4 s(100.00%) -0.0005 1.0000 75. (0.00051) RY ( 1) H 5 s(100.00%) -0.0013 1.0000 76. (0.00066) RY ( 1) H 6 s(100.00%) -0.0010 1.0000 77. (0.00404) RY ( 1) C 7 s( 6.67%)p12.16( 81.13%)d 1.83( 12.20%) 0.0000 0.0031 0.2582 0.0055 0.0134 0.3170 -0.0156 -0.5969 -0.0299 -0.5944 -0.1675 -0.1490 0.1770 -0.1472 0.1369 78. (0.00176) RY ( 2) C 7 s( 8.62%)p10.04( 86.56%)d 0.56( 4.82%) 0.0000 0.0012 0.2931 -0.0189 -0.0072 0.8304 0.0038 0.2377 -0.0080 0.3455 0.1378 0.0651 0.0903 -0.0688 0.1098 79. (0.00136) RY ( 3) C 7 s( 31.01%)p 0.18( 5.70%)d 2.04( 63.29%) 0.0000 -0.0059 0.5543 -0.0529 0.0018 -0.2124 0.0095 0.0445 -0.0098 0.0984 -0.4920 0.4558 0.1466 0.3658 0.1668 80. (0.00063) RY ( 4) C 7 s( 47.98%)p 0.13( 6.08%)d 0.96( 45.95%) 0.0000 0.0010 0.6813 -0.1249 -0.0062 -0.2299 -0.0017 -0.0732 0.0004 0.0502 0.4721 -0.3274 -0.2072 0.0679 -0.2862 81. (0.00036) RY ( 5) C 7 s( 0.30%)p99.99( 53.04%)d99.99( 46.66%) 0.0000 0.0115 0.0481 -0.0244 -0.0157 0.1370 -0.0183 0.5853 0.0037 -0.4104 -0.3726 -0.4696 -0.2034 0.2443 -0.0782 82. (0.00012) RY ( 6) C 7 s( 2.81%)p14.32( 40.20%)d20.29( 56.99%) 0.0000 0.0128 0.1668 -0.0102 0.0208 -0.2077 -0.0174 0.4522 0.0108 -0.3919 0.3250 0.2413 0.1418 -0.4427 0.4359 83. (0.00006) RY ( 7) C 7 s( 5.18%)p 2.47( 12.78%)d15.85( 82.04%) 84. (0.00002) RY ( 8) C 7 s( 18.50%)p 0.23( 4.33%)d 4.17( 77.17%) 85. (0.00001) RY ( 9) C 7 s( 13.05%)p 0.40( 5.26%)d 6.26( 81.69%) 86. (0.00000) RY (10) C 7 s( 65.94%)p 0.08( 5.13%)d 0.44( 28.92%) 87. (0.00425) RY ( 1) C 8 s( 1.63%)p57.18( 93.37%)d 3.06( 5.00%) 0.0000 0.0055 0.1265 -0.0173 -0.0164 -0.6876 0.0067 0.1818 0.0267 0.6533 0.0069 -0.1020 0.1733 -0.0529 0.0817 88. (0.00109) RY ( 2) C 8 s( 5.00%)p15.91( 79.59%)d 3.08( 15.41%) 0.0000 -0.0104 0.2233 0.0068 0.0184 -0.5818 0.0262 0.1801 -0.0061 -0.6511 -0.0065 0.2368 -0.1890 -0.2136 0.1289 89. (0.00087) RY ( 3) C 8 s( 3.51%)p17.60( 61.80%)d 9.88( 34.69%) 0.0000 0.0055 0.1822 -0.0434 -0.0051 0.3404 0.0078 0.7028 -0.0089 0.0891 -0.1359 -0.2237 -0.1551 -0.5032 0.0333 90. (0.00037) RY ( 4) C 8 s( 27.71%)p 0.67( 18.47%)d 1.94( 53.82%) 0.0000 -0.0015 0.5263 -0.0088 0.0204 -0.0018 0.0234 -0.4148 0.0229 -0.1053 -0.5375 -0.4625 0.1560 -0.1057 -0.0029 91. (0.00017) RY ( 5) C 8 s( 6.56%)p 2.78( 18.21%)d11.47( 75.23%) 0.0000 0.0038 0.1999 -0.1601 0.0039 0.1209 0.0059 -0.2334 -0.0161 0.3358 -0.3331 0.6350 -0.4356 -0.1454 0.1646 92. (0.00009) RY ( 6) C 8 s( 59.68%)p 0.03( 2.03%)d 0.64( 38.28%) 93. (0.00001) RY ( 7) C 8 s( 4.22%)p 4.22( 17.81%)d18.46( 77.97%) 94. (0.00000) RY ( 8) C 8 s( 2.07%)p 1.22( 2.52%)d46.07( 95.41%) 95. (0.00000) RY ( 9) C 8 s( 40.27%)p 0.13( 5.25%)d 1.35( 54.47%) 96. (0.00000) RY (10) C 8 s( 49.29%)p 0.03( 1.30%)d 1.00( 49.42%) 97. (0.00227) RY ( 1) C 9 s( 2.55%)p35.99( 91.81%)d 2.21( 5.64%) 0.0000 -0.0079 0.1584 0.0191 -0.0072 -0.3347 -0.0142 -0.5121 -0.0147 -0.7372 -0.1349 -0.1677 0.0585 -0.0802 0.0145 98. (0.00186) RY ( 2) C 9 s( 0.05%)p99.99( 89.80%)d99.99( 10.15%) 0.0000 -0.0042 0.0216 0.0066 -0.0113 -0.4808 -0.0120 -0.5458 0.0088 0.6071 -0.0745 0.0642 -0.2190 -0.2091 0.0127 99. (0.00017) RY ( 3) C 9 s( 10.40%)p 7.32( 76.12%)d 1.30( 13.48%) 0.0000 0.0148 0.2034 0.2498 -0.0225 0.6698 0.0195 -0.5574 0.0022 0.0324 0.0373 0.2730 -0.0968 0.2040 -0.0889 100. (0.00008) RY ( 4) C 9 s( 67.30%)p 0.23( 15.68%)d 0.25( 17.02%) 101. (0.00001) RY ( 5) C 9 s( 18.58%)p 0.46( 8.60%)d 3.92( 72.83%) 102. (0.00000) RY ( 6) C 9 s( 12.73%)p 0.16( 2.07%)d 6.69( 85.20%) 103. (0.00000) RY ( 7) C 9 s( 19.86%)p 0.35( 6.99%)d 3.68( 73.15%) 104. (0.00000) RY ( 8) C 9 s( 12.63%)p 0.17( 2.15%)d 6.75( 85.22%) 105. (0.00000) RY ( 9) C 9 s( 55.19%)p 0.11( 6.14%)d 0.70( 38.67%) 106. (0.00000) RY (10) C 9 s( 0.73%)p 1.30( 0.95%)d99.99( 98.32%) 107. (0.00046) RY ( 1) H 10 s(100.00%) -0.0002 1.0000 108. (0.00067) RY ( 1) H 11 s(100.00%) -0.0005 1.0000 109. (0.00061) RY ( 1) H 12 s(100.00%) -0.0005 1.0000 110. (0.00097) RY ( 1) H 13 s(100.00%) -0.0026 1.0000 111. (0.00105) RY ( 1) H 14 s(100.00%) -0.0024 1.0000 112. (0.00125) RY ( 1) H 15 s(100.00%) -0.0037 1.0000 113. (0.00147) RY ( 1) H 16 s(100.00%) -0.0039 1.0000 114. (0.00048) RY ( 1) H 17 s(100.00%) -0.0002 1.0000 115. (0.00063) RY ( 1) H 18 s(100.00%) -0.0005 1.0000 116. (0.00049) RY ( 1) H 19 s(100.00%) -0.0002 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 58.1 120.0 -- -- -- 122.4 298.3 1.5 11. BD ( 1) C 2- C 3 121.4 92.6 121.5 88.3 3.7 57.6 272.3 1.1 12. BD ( 1) C 2- C 7 80.9 179.1 76.8 186.2 8.0 93.8 350.5 10.1 13. BD ( 1) C 2- H 16 34.2 24.3 33.0 20.2 2.6 -- -- -- 14. BD ( 1) C 3- H 4 60.3 117.2 58.5 119.3 2.6 -- -- -- 15. BD ( 1) C 3- H 5 98.3 11.0 100.5 14.2 3.9 -- -- -- 16. BD ( 1) C 3- H 6 152.2 195.9 151.0 197.8 1.5 -- -- -- 17. BD ( 1) C 7- C 8 121.4 213.6 124.9 212.5 3.7 61.5 36.3 3.8 19. BD ( 1) C 8- C 9 97.6 150.1 97.4 149.0 1.1 -- -- -- 20. BD ( 1) C 8- H 13 146.8 309.9 148.4 311.6 1.9 -- -- -- 21. BD ( 1) C 8- H 14 51.5 257.4 52.7 256.7 1.2 -- -- -- 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 31. BD*( 1) C 2- C 7 0.74 0.99 0.024 7. BD ( 1) C 1- C 2 32. BD*( 1) C 2- H 16 0.70 1.00 0.024 7. BD ( 1) C 1- C 2 33. BD*( 1) C 3- H 4 0.95 1.00 0.027 7. BD ( 1) C 1- C 2 37. BD*( 1) C 7- H 15 1.66 0.98 0.036 7. BD ( 1) C 1- C 2 64. RY ( 1) C 3 0.90 1.46 0.032 7. BD ( 1) C 1- C 2 77. RY ( 1) C 7 0.69 1.69 0.030 7. BD ( 1) C 1- C 2 78. RY ( 2) C 7 0.79 1.38 0.029 8. BD ( 1) C 1- H 17 30. BD*( 1) C 2- C 3 4.00 0.70 0.047 8. BD ( 1) C 1- H 17 56. RY ( 3) C 2 0.52 1.60 0.026 9. BD ( 1) C 1- H 18 32. BD*( 1) C 2- H 16 2.74 0.92 0.045 9. BD ( 1) C 1- H 18 55. RY ( 2) C 2 0.58 1.27 0.024 10. BD ( 1) C 1- H 19 31. BD*( 1) C 2- C 7 4.25 0.90 0.055 11. BD ( 1) C 2- C 3 25. LV ( 1) C 7 50.97 0.34 0.117 11. BD ( 1) C 2- C 3 27. BD*( 1) C 1- H 17 1.74 0.97 0.037 11. BD ( 1) C 2- C 3 30. BD*( 1) C 2- C 3 0.58 0.73 0.018 11. BD ( 1) C 2- C 3 31. BD*( 1) C 2- C 7 0.66 0.93 0.022 11. BD ( 1) C 2- C 3 32. BD*( 1) C 2- H 16 0.61 0.95 0.021 11. BD ( 1) C 2- C 3 36. BD*( 1) C 7- C 8 0.60 0.91 0.021 11. BD ( 1) C 2- C 3 44. RY ( 1) C 1 0.96 1.30 0.032 11. BD ( 1) C 2- C 3 45. RY ( 2) C 1 0.57 1.34 0.025 11. BD ( 1) C 2- C 3 79. RY ( 3) C 7 0.97 2.14 0.041 12. BD ( 1) C 2- C 7 25. LV ( 1) C 7 2.06 0.48 0.028 12. BD ( 1) C 2- C 7 26. BD*( 1) C 1- C 2 0.92 1.01 0.027 12. BD ( 1) C 2- C 7 29. BD*( 1) C 1- H 19 0.74 1.11 0.026 12. BD ( 1) C 2- C 7 32. BD*( 1) C 2- H 16 0.75 1.09 0.025 12. BD ( 1) C 2- C 7 34. BD*( 1) C 3- H 5 1.34 1.09 0.034 12. BD ( 1) C 2- C 7 36. BD*( 1) C 7- C 8 0.65 1.05 0.023 12. BD ( 1) C 2- C 7 38. BD*( 1) C 8- C 9 1.31 1.00 0.032 12. BD ( 1) C 2- C 7 45. RY ( 2) C 1 0.72 1.48 0.029 12. BD ( 1) C 2- C 7 65. RY ( 2) C 3 1.11 1.71 0.039 12. BD ( 1) C 2- C 7 87. RY ( 1) C 8 1.72 1.57 0.046 13. BD ( 1) C 2- H 16 25. LV ( 1) C 7 2.25 0.34 0.025 13. BD ( 1) C 2- H 16 28. BD*( 1) C 1- H 18 2.09 0.96 0.040 13. BD ( 1) C 2- H 16 35. BD*( 1) C 3- H 6 1.74 0.95 0.036 13. BD ( 1) C 2- H 16 36. BD*( 1) C 7- C 8 3.69 0.92 0.052 13. BD ( 1) C 2- H 16 44. RY ( 1) C 1 0.64 1.31 0.026 13. BD ( 1) C 2- H 16 77. RY ( 1) C 7 0.66 1.64 0.029 14. BD ( 1) C 3- H 4 25. LV ( 1) C 7 4.08 0.35 0.034 14. BD ( 1) C 3- H 4 26. BD*( 1) C 1- C 2 1.47 0.88 0.032 15. BD ( 1) C 3- H 5 25. LV ( 1) C 7 3.93 0.33 0.032 15. BD ( 1) C 3- H 5 31. BD*( 1) C 2- C 7 1.21 0.92 0.030 16. BD ( 1) C 3- H 6 25. LV ( 1) C 7 1.90 0.34 0.023 16. BD ( 1) C 3- H 6 32. BD*( 1) C 2- H 16 1.15 0.95 0.030 17. BD ( 1) C 7- C 8 31. BD*( 1) C 2- C 7 0.58 1.07 0.022 17. BD ( 1) C 7- C 8 32. BD*( 1) C 2- H 16 1.04 1.08 0.030 17. BD ( 1) C 7- C 8 38. BD*( 1) C 8- C 9 0.63 0.99 0.022 17. BD ( 1) C 7- C 8 41. BD*( 1) C 9- H 10 0.75 1.12 0.026 17. BD ( 1) C 7- C 8 54. RY ( 1) C 2 2.38 1.74 0.057 17. BD ( 1) C 7- C 8 97. RY ( 1) C 9 1.18 1.43 0.037 18. BD ( 1) C 7- H 15 26. BD*( 1) C 1- C 2 3.64 0.93 0.052 18. BD ( 1) C 7- H 15 39. BD*( 1) C 8- H 13 2.44 1.00 0.044 18. BD ( 1) C 7- H 15 54. RY ( 1) C 2 1.07 1.67 0.038 18. BD ( 1) C 7- H 15 87. RY ( 1) C 8 0.99 1.48 0.034 19. BD ( 1) C 8- C 9 25. LV ( 1) C 7 2.63 0.37 0.028 19. BD ( 1) C 8- C 9 31. BD*( 1) C 2- C 7 2.43 0.97 0.043 19. BD ( 1) C 8- C 9 36. BD*( 1) C 7- C 8 0.53 0.95 0.020 19. BD ( 1) C 8- C 9 39. BD*( 1) C 8- H 13 0.54 0.98 0.020 19. BD ( 1) C 8- C 9 40. BD*( 1) C 8- H 14 0.72 0.91 0.023 19. BD ( 1) C 8- C 9 77. RY ( 1) C 7 0.98 1.67 0.036 20. BD ( 1) C 8- H 13 25. LV ( 1) C 7 1.34 0.34 0.019 20. BD ( 1) C 8- H 13 37. BD*( 1) C 7- H 15 3.07 0.93 0.048 20. BD ( 1) C 8- H 13 42. BD*( 1) C 9- H 11 1.81 0.97 0.037 21. BD ( 1) C 8- H 14 25. LV ( 1) C 7 32.05 0.32 0.091 21. BD ( 1) C 8- H 14 43. BD*( 1) C 9- H 12 2.40 0.96 0.043 21. BD ( 1) C 8- H 14 79. RY ( 3) C 7 0.52 2.13 0.030 21. BD ( 1) C 8- H 14 98. RY ( 2) C 9 1.07 1.33 0.034 22. BD ( 1) C 9- H 10 36. BD*( 1) C 7- C 8 3.66 0.87 0.050 22. BD ( 1) C 9- H 10 89. RY ( 3) C 8 0.53 1.62 0.026 23. BD ( 1) C 9- H 11 39. BD*( 1) C 8- H 13 2.70 0.91 0.044 24. BD ( 1) C 9- H 12 40. BD*( 1) C 8- H 14 2.54 0.84 0.041 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C6H13) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.35422 2. CR ( 1) C 2 1.99999 -10.41617 3. CR ( 1) C 3 1.99999 -10.39714 4. CR ( 1) C 7 2.00000 -10.48594 5. CR ( 1) C 8 1.99999 -10.39901 6. CR ( 1) C 9 1.99999 -10.35043 7. BD ( 1) C 1- C 2 1.97888 -0.71736 37(v),33(v),64(v),78(v) 31(g),32(g),77(v) 8. BD ( 1) C 1- H 17 1.98071 -0.63213 30(v),56(v) 9. BD ( 1) C 1- H 18 1.98817 -0.63808 32(v),55(v) 10. BD ( 1) C 1- H 19 1.98529 -0.63025 31(v) 11. BD ( 1) C 2- C 3 1.79256 -0.66441 25(v),27(v),79(v),44(v) 31(g),32(g),36(v),30(g) 45(v) 12. BD ( 1) C 2- C 7 1.98451 -0.80731 25(g),87(v),34(v),38(v) 65(v),26(g),32(g),29(v) 45(v),36(g) 13. BD ( 1) C 2- H 16 1.95737 -0.66851 36(v),25(v),28(v),35(v) 77(v),44(v) 14. BD ( 1) C 3- H 4 1.98850 -0.67474 25(r),26(v) 15. BD ( 1) C 3- H 5 1.94158 -0.65395 25(r),31(v) 16. BD ( 1) C 3- H 6 1.99444 -0.67277 25(r),32(v) 17. BD ( 1) C 7- C 8 1.98781 -0.79753 54(v),97(v),32(v),41(v) 38(g),31(g) 18. BD ( 1) C 7- H 15 1.98215 -0.72495 26(v),39(v),54(v),87(v) 19. BD ( 1) C 8- C 9 1.96883 -0.70126 25(v),31(v),77(v),40(g) 39(g),36(g) 20. BD ( 1) C 8- H 13 1.97325 -0.66783 37(v),42(v),25(v) 21. BD ( 1) C 8- H 14 1.86781 -0.65264 25(v),43(v),98(v),79(v) 22. BD ( 1) C 9- H 10 1.98630 -0.62431 36(v),89(v) 23. BD ( 1) C 9- H 11 1.99012 -0.63087 39(v) 24. BD ( 1) C 9- H 12 1.98687 -0.62905 40(v) ------ non-Lewis ---------------------------------- 25. LV ( 1) C 7 0.44027 -0.32777 26. BD*( 1) C 1- C 2 0.01355 0.20445 27. BD*( 1) C 1- H 17 0.00428 0.30110 28. BD*( 1) C 1- H 18 0.00560 0.29234 29. BD*( 1) C 1- H 19 0.00391 0.30455 30. BD*( 1) C 2- C 3 0.01460 0.06390 31. BD*( 1) C 2- C 7 0.02217 0.26812 32. BD*( 1) C 2- H 16 0.01748 0.28168 33. BD*( 1) C 3- H 4 0.00420 0.28306 34. BD*( 1) C 3- H 5 0.00684 0.28265 35. BD*( 1) C 3- H 6 0.00565 0.28228 36. BD*( 1) C 7- C 8 0.01852 0.24690 37. BD*( 1) C 7- H 15 0.01459 0.25860 38. BD*( 1) C 8- C 9 0.00629 0.19321 39. BD*( 1) C 8- H 13 0.01484 0.27760 40. BD*( 1) C 8- H 14 0.01148 0.21055 41. BD*( 1) C 9- H 10 0.00334 0.31778 42. BD*( 1) C 9- H 11 0.00479 0.30187 43. BD*( 1) C 9- H 12 0.00517 0.30489 44. RY ( 1) C 1 0.00270 0.63775 45. RY ( 2) C 1 0.00221 0.67328 46. RY ( 3) C 1 0.00031 0.58583 47. RY ( 4) C 1 0.00011 1.64896 48. RY ( 5) C 1 0.00002 1.68187 49. RY ( 6) C 1 0.00001 1.79757 50. RY ( 7) C 1 0.00000 1.81811 51. RY ( 8) C 1 0.00000 1.81986 52. RY ( 9) C 1 0.00000 2.79614 53. RY (10) C 1 0.00000 2.55109 54. RY ( 1) C 2 0.00513 0.94372 55. RY ( 2) C 2 0.00128 0.63128 56. RY ( 3) C 2 0.00093 0.97064 57. RY ( 4) C 2 0.00072 1.60382 58. RY ( 5) C 2 0.00037 1.86596 59. RY ( 6) C 2 0.00026 1.42724 60. RY ( 7) C 2 0.00011 2.03474 61. RY ( 8) C 2 0.00008 2.53705 62. RY ( 9) C 2 0.00001 1.95511 63. RY (10) C 2 0.00000 2.78053 64. RY ( 1) C 3 0.00165 0.74637 65. RY ( 2) C 3 0.00143 0.90268 66. RY ( 3) C 3 0.00045 1.25788 67. RY ( 4) C 3 0.00011 0.77657 68. RY ( 5) C 3 0.00003 1.31758 69. RY ( 6) C 3 0.00002 1.62123 70. RY ( 7) C 3 0.00001 1.94845 71. RY ( 8) C 3 0.00000 1.77593 72. RY ( 9) C 3 0.00000 3.55343 73. RY (10) C 3 0.00000 1.75169 74. RY ( 1) H 4 0.00049 0.47254 75. RY ( 1) H 5 0.00051 0.48106 76. RY ( 1) H 6 0.00066 0.49905 77. RY ( 1) C 7 0.00404 0.96782 78. RY ( 2) C 7 0.00176 0.66376 79. RY ( 3) C 7 0.00136 1.47663 80. RY ( 4) C 7 0.00063 1.50502 81. RY ( 5) C 7 0.00036 1.15734 82. RY ( 6) C 7 0.00012 1.28451 83. RY ( 7) C 7 0.00006 1.68927 84. RY ( 8) C 7 0.00002 2.03946 85. RY ( 9) C 7 0.00001 1.92277 86. RY (10) C 7 0.00000 3.28705 87. RY ( 1) C 8 0.00425 0.75880 88. RY ( 2) C 8 0.00109 0.76689 89. RY ( 3) C 8 0.00087 0.99463 90. RY ( 4) C 8 0.00037 1.45588 91. RY ( 5) C 8 0.00017 1.56307 92. RY ( 6) C 8 0.00009 2.49733 93. RY ( 7) C 8 0.00001 1.61688 94. RY ( 8) C 8 0.00000 1.88482 95. RY ( 9) C 8 0.00000 1.86825 96. RY (10) C 8 0.00000 2.85628 97. RY ( 1) C 9 0.00227 0.63096 98. RY ( 2) C 9 0.00186 0.68119 99. RY ( 3) C 9 0.00017 0.82642 100. RY ( 4) C 9 0.00008 1.33846 101. RY ( 5) C 9 0.00001 1.55640 102. RY ( 6) C 9 0.00000 2.00260 103. RY ( 7) C 9 0.00000 2.19125 104. RY ( 8) C 9 0.00000 1.99214 105. RY ( 9) C 9 0.00000 2.91680 106. RY (10) C 9 0.00000 1.77644 107. RY ( 1) H 10 0.00046 0.50380 108. RY ( 1) H 11 0.00067 0.51201 109. RY ( 1) H 12 0.00061 0.50787 110. RY ( 1) H 13 0.00097 0.51839 111. RY ( 1) H 14 0.00105 0.50441 112. RY ( 1) H 15 0.00125 0.40626 113. RY ( 1) H 16 0.00147 0.44627 114. RY ( 1) H 17 0.00048 0.50149 115. RY ( 1) H 18 0.00063 0.55169 116. RY ( 1) H 19 0.00049 0.51134 ------------------------------- Total Lewis 47.33511 ( 98.6148%) Valence non-Lewis 0.61757 ( 1.2866%) Rydberg non-Lewis 0.04732 ( 0.0986%) ------------------------------- 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 2 16 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 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) 4 initial TOPO matrices: NLS = 1; NBI = 3; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 4/4 0.07104093 4 4 0 32 0 1.281 1.004 2 24/32 0.06636323 23 32 -4 102 0 0.223 0.092 3 38/114 0.06398294 37 102 -19 36 0 0.140 0.040 QPNRT(38/114): D(0)=0.07576582; D(w)=0.06398294; dbmax=0.140; dbrms=0.040 Timing(sec): search=1.80; Gram matrix=0.17; minimize=0.02; other=0.18 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 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 3. C 0 0 0 1 1 1 1 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 1 0 0 0 0 1 0 0 0 0 0 0 1 0 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 1 0 0 0 0 0 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 16.51 2 14.70 C 2- C 7, ( C 3- C 7) 3 11.92 C 2- C 3, ( C 3- C 7), C 7- C 8, ( C 8- H 14) 4 11.00 C 2- C 3, ( C 3- C 7) 5 4.94 C 2- C 3, ( C 3- H 5), ( C 3- C 7), H 5- C 7 6 4.26 C 2- C 3, ( C 3- H 5) 7 3.24 C 2- C 3, ( C 3- C 7), C 7- C 8, ( C 8- C 9) 8 2.71 C 2- C 3, ( C 3- C 7), C 8- C 9, ( C 8- H 14), ( C 9- H 12), C 7 9 2.59 C 2- C 3, ( C 2- C 7), ( C 3- C 7), C 7- C 8, ( C 8- C 9), C 9 10 2.54 C 2- C 3, ( C 3- H 5), C 7- C 8, ( C 7- H 15), ( C 8- H 13), H 15 11 2.33 ( C 1- C 2), C 2- C 3, C 2- C 7, ( C 3- C 7) 12 2.21 C 2- C 3, C 2- C 7, ( C 2- H 16), ( C 3- C 7) 13 2.17 ( C 1- C 2), C 2- C 3, C 2- C 7, ( C 3- C 7), ( C 7- H 15), C 1 14 1.87 C 2- C 3, ( C 3- H 4) 15 1.71 C 2- C 7, ( C 3- C 7), ( C 7- C 8), C 8- C 9, ( C 9- H 10), C 7 16 1.26 C 2- C 3, C 2- C 7, ( C 2- H 16), ( C 3- C 7), ( C 7- C 8), H 16 17 1.08 C 1- C 2, ( C 1- H 18), C 2- C 3, ( C 2- H 16), ( C 3- C 7), C 7- C 8, ( C 8- H 14), H 16 18 1.05 C 2- C 3, ( C 3- H 5), C 7- C 8, ( C 7- H 15), ( C 8- H 13), H 13 19 1.02 C 2- C 3, C 2- C 3, ( C 2- H 16), ( C 3- H 6), ( C 3- C 7), C 7- C 8, ( C 8- H 14), H 6 20 0.99 C 2- C 3, C 2- C 7, ( C 2- H 16), ( C 3- H 5), ( C 7- C 8), C 8 21 0.97 C 1- C 2, ( C 1- H 18), C 2- C 3, ( C 2- H 16), ( C 3- C 7), C 7- C 8, ( C 8- H 14), H 18 22 0.96 C 2- C 3, ( C 3- H 4), ( C 3- C 7), H 4- C 7 23 0.94 C 2- C 7, ( C 3- C 7), C 8- C 9, ( C 8- H 13), ( C 9- H 11), H 13 24 0.84 C 2- C 3, ( C 3- H 6), ( C 3- C 7), C 3- C 8, ( C 8- H 14), C 7 25 0.84 C 2- C 7, ( C 3- C 7), C 8- C 9, ( C 8- H 13), ( C 9- H 11), H 11 26 0.83 C 2- C 7, ( C 3- C 7), C 8- C 9, ( C 8- H 14), ( C 9- H 12), H 14 27 0.75 C 1- C 2, ( C 1- H 19), C 2- C 3, ( C 2- C 7), ( C 3- H 5), C 7 28 0.71 C 2- C 3, ( C 3- C 7), C 7- C 8, C 8- C 9, ( C 8- H 13), ( C 8- H 14), ( C 9- H 11), H 13 29 0.67 C 1- C 2, ( C 1- H 19), C 2- C 3, ( C 2- C 7), ( C 3- C 7), C 7 30 0.60 C 2- C 3, ( C 3- C 7), C 7- C 8, C 8- C 9, ( C 8- H 13), ( C 8- H 14), ( C 9- H 11), H 11 31 0.58 C 2- C 3, ( C 2- C 7), ( C 3- C 7), C 7- C 8, C 7- C 8, ( C 8- C 9), ( C 8- H 14), C 2 32 0.39 C 1- C 2, ( C 1- H 18), C 2- C 3, ( C 2- H 16), ( C 3- H 5), H 16 33 0.28 C 1- C 2, ( C 1- H 18), C 2- C 3, ( C 2- H 16), ( C 3- H 5), H 18 34 0.20 C 2- C 3, C 2- C 3, ( C 2- H 16), ( C 3- H 6), ( C 3- C 7), C 7- C 8, ( C 8- H 14), H 16 35 0.16 C 1- C 2, ( C 1- H 18), C 2- C 3, ( C 2- H 16), ( C 3- C 7), H 16 36 0.10 C 2- C 3, C 2- C 3, ( C 2- H 16), ( C 3- H 6), ( C 3- C 7), H 6 others 0.09 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0217 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.9986 0.0058 0.6580 0.0000 0.0000 0.0000 1.2338 0.0000 0.0000 c 0.9123 --- 0.6196 0.0000 0.0000 0.0000 1.0459 0.0000 0.0000 i 0.0863 --- 0.0384 0.0000 0.0000 0.0000 0.1880 0.0000 0.0000 3. C t 0.0000 0.6580 0.0000 0.9717 0.8479 0.9784 0.2864 0.0084 0.0000 c 0.0000 0.6196 --- 0.7040 0.5943 0.7142 0.1107 0.0000 0.0000 i 0.0000 0.0384 --- 0.2677 0.2536 0.2643 0.1757 0.0084 0.0000 4. H t 0.0000 0.0000 0.9717 0.0000 0.0000 0.0000 0.0096 0.0000 0.0000 c 0.0000 0.0000 0.7040 --- 0.0000 0.0000 0.0004 0.0000 0.0000 i 0.0000 0.0000 0.2677 --- 0.0000 0.0000 0.0092 0.0000 0.0000 5. H t 0.0000 0.0000 0.8479 0.0000 0.0000 0.0000 0.0494 0.0000 0.0000 c 0.0000 0.0000 0.5943 0.0000 --- 0.0000 0.0164 0.0000 0.0000 i 0.0000 0.0000 0.2536 0.0000 --- 0.0000 0.0330 0.0000 0.0000 6. H t 0.0000 0.0000 0.9784 0.0000 0.0000 0.0112 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7142 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2643 0.0000 0.0000 --- 0.0000 0.0000 0.0000 7. C t 0.0000 1.2338 0.2864 0.0096 0.0494 0.0000 0.0671 1.2312 0.0000 c 0.0000 1.0459 0.1107 0.0004 0.0164 0.0000 --- 1.0463 0.0000 i 0.0000 0.1880 0.1757 0.0092 0.0330 0.0000 --- 0.1850 0.0000 8. C t 0.0000 0.0000 0.0084 0.0000 0.0000 0.0000 1.2312 0.0099 1.0196 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0463 --- 0.9257 i 0.0000 0.0000 0.0084 0.0000 0.0000 0.0000 0.1850 --- 0.0939 9. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0196 0.0259 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9257 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0939 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9825 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7120 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2705 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9691 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7225 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2466 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9646 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7163 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2483 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9332 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6630 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2702 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7851 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5443 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2408 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9424 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6787 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2637 0.0000 0.0000 16. H t 0.0000 0.9128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6302 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2826 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7303 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2697 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.9706 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2450 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.9858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7158 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2700 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 1.0000 0.9706 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7303 0.7256 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2697 0.2450 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9128 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6302 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2826 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 0.9424 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.6787 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2637 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.9332 0.7851 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.6630 0.5443 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2702 0.2408 0.0000 0.0000 0.0000 0.0000 9. C t 0.9825 0.9691 0.9646 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7120 0.7225 0.7163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2705 0.2466 0.2483 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. 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 11. H t 0.0000 0.0144 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 0.0000 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 13. H t 0.0000 0.0000 0.0000 0.0270 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 0.0083 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 0.0254 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 0.0310 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 0.0130 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 0.9858 c 0.7158 i 0.2700 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 0.0000 c --- i --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9550 3.0840 0.8710 7.9533 2. C 3.8032 3.2079 0.5953 7.6180 3. C 3.7509 2.7428 1.0081 7.5018 4. H 0.9813 0.7044 0.2769 1.9627 5. H 0.8973 0.6107 0.2866 1.7946 6. H 0.9784 0.7142 0.2643 1.9792 7. C 3.7529 2.8984 0.8545 7.6400 8. C 3.9775 3.1794 0.7981 7.9748 9. C 3.9359 3.0766 0.8593 7.9237 10. H 0.9825 0.7120 0.2705 1.9650 11. H 0.9691 0.7225 0.2466 1.9671 12. H 0.9646 0.7163 0.2483 1.9292 13. H 0.9332 0.6630 0.2702 1.9204 14. H 0.7851 0.5443 0.2408 1.5869 15. H 0.9424 0.6787 0.2637 1.9356 16. H 0.9128 0.6302 0.2826 1.8875 17. H 1.0000 0.7303 0.2697 2.0000 18. H 0.9706 0.7256 0.2450 1.9673 19. H 0.9858 0.7158 0.2700 1.9716 $NRTSTR STR ! Wgt=16.51%; rhoNL=1.36432; D(0)=0.10849 BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 7 S 2 16 S 3 4 S 3 5 S 3 6 S 3 7 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=14.70%; rhoNL=1.25909; D(0)=0.10423 BOND S 1 2 S 1 17 S 1 18 S 1 19 D 2 7 S 2 16 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=11.92%; rhoNL=1.15938; D(0)=0.10002 BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 2 7 S 2 16 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=11.00%; rhoNL=0.66489; D(0)=0.07577 BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 2 7 S 2 16 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=4.94%; rhoNL=1.85448; D(0)=0.12647 BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 2 7 S 2 16 S 3 4 S 3 6 S 5 7 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=4.26%; rhoNL=1.26713; D(0)=0.10456 BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 2 7 S 2 16 S 3 4 S 3 6 S 3 7 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=3.24%; rhoNL=1.53426; D(0)=0.11504 BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 2 7 S 2 16 S 3 4 S 3 5 S 3 6 D 7 8 S 7 15 S 8 13 S 8 14 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=2.71%; rhoNL=2.73120; D(0)=0.15347 LONE 7 1 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 2 7 S 2 16 S 3 4 S 3 5 S 3 6 S 7 8 S 7 15 D 8 9 S 8 13 S 9 10 S 9 11 END END STR ! Wgt=2.59%; rhoNL=2.55489; D(0)=0.14844 LONE 9 1 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 2 16 S 3 4 S 3 5 S 3 6 D 7 8 S 7 15 S 8 13 S 8 14 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=2.54%; rhoNL=3.11536; D(0)=0.16391 LONE 15 1 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 2 7 S 2 16 S 3 4 S 3 6 S 3 7 D 7 8 S 8 9 S 8 14 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=2.33%; rhoNL=1.56320; D(0)=0.11612 BOND S 1 17 S 1 18 S 1 19 S 2 3 D 2 7 S 2 16 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=2.21%; rhoNL=1.30178; D(0)=0.10598 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=2.17%; rhoNL=2.38787; D(0)=0.14351 LONE 1 1 END BOND S 1 17 S 1 18 S 1 19 S 2 3 D 2 7 S 2 16 S 3 4 S 3 5 S 3 6 S 7 8 S 8 9 S 8 13 S 8 14 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.87%; rhoNL=1.37400; D(0)=0.10887 BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 2 7 S 2 16 S 3 5 S 3 6 S 3 7 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=1.71%; rhoNL=2.92191; D(0)=0.15874 LONE 7 1 END BOND S 1 2 S 1 17 S 1 18 S 1 19 D 2 7 S 2 16 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=1.26%; rhoNL=2.57572; D(0)=0.14904 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 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=1.08%; rhoNL=3.05132; D(0)=0.16221 LONE 16 1 END 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 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=1.05%; rhoNL=3.12781; D(0)=0.16423 LONE 13 1 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 2 7 S 2 16 S 3 4 S 3 6 S 3 7 D 7 8 S 8 9 S 8 14 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.02%; rhoNL=3.02705; D(0)=0.16157 LONE 6 1 END 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 D 7 8 S 7 15 S 8 9 S 8 13 S 9 10 S 9 11 S 9 12 END END $END NBO analysis completed in 2.62 CPU seconds (3 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-13362/611652/Gau-7010.EUF" Read unf file /scratch/webmo-13362/611652/Gau-7010.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C6H13(+1) secondary cation 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= -236.168898308 dipole= 0.065214399659 0.171474705152 0.441134185907 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) secondary cation\\1,1\C\C,1,1.524647344\C,2,1.63625968,1, 111.5687052\H,3,1.092090764,2,114.6431131,1,-178.6027278,0\H,3,1.09546 4421,2,101.406253,1,-62.32207098,0\H,3,1.090927002,2,111.6662519,1,54. 09953737,0\C,2,1.432043763,1,120.9630766,3,106.0131548,0\C,7,1.4581948 69,2,127.7493027,1,-20.39887211,0\C,8,1.540729523,7,116.5342385,2,-142 .5895576,0\H,9,1.092097207,8,109.40995,7,-169.3629524,0\H,9,1.09434109 5,8,111.6686431,7,-49.59332371,0\H,9,1.093644554,8,110.62474,7,71.6616 6053,0\H,8,1.093905663,9,113.5595338,10,57.32963789,0\H,8,1.118116973, 9,108.1904904,10,-58.80674787,0\H,7,1.093658328,2,116.298983,1,162.064 8932,0\H,2,1.093995818,1,112.9732821,3,-117.6602001,0\H,1,1.094483405, 2,110.3216204,3,-175.4705839,0\H,1,1.093867981,2,112.7021738,3,-53.900 63844,0\H,1,1.093258068,2,109.416471,3,66.04060947,0\\Version=ES64L-G1 6RevC.01\State=1-A\HF=-236.1688983\RMSD=4.525e-09\Dipole=-0.2236698,-0 .2611748,0.3316857\Quadrupole=-1.8667045,3.3649099,-1.4982054,-2.16354 25,-0.1681244,1.4861032\PG=C01 [X(C6H13)]\\@ The archive entry for this job was punched. ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 0 days 0 hours 2 minutes 31.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 13.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue May 25 11:11:42 2021.