Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556372/Gau-1977.inp" -scrdir="/scratch/webmo-13362/556372/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1978. 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-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=Wat er) 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=1,70=2201,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; --------------------------- C8H16Cl(+1) tertiary cation --------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 C 3 B7 2 A6 1 D5 0 H 8 B8 3 A7 2 D6 0 H 8 B9 3 A8 2 D7 0 H 8 B10 3 A9 2 D8 0 Cl 3 B11 2 A10 1 D9 0 H 2 B12 1 A11 3 D10 0 H 2 B13 1 A12 3 D11 0 C 1 B14 2 A13 3 D12 0 C 15 B15 1 A14 2 D13 0 H 16 B16 15 A15 1 D14 0 H 16 B17 15 A16 1 D15 0 H 16 B18 15 A17 1 D16 0 C 15 B19 1 A18 2 D17 0 H 20 B20 15 A19 1 D18 0 H 20 B21 15 A20 1 D19 0 H 20 B22 15 A21 1 D20 0 H 1 B23 2 A22 3 D21 0 H 1 B24 2 A23 3 D22 0 Variables: B1 1.57137 B2 1.54143 B3 1.52663 B4 1.09319 B5 1.09656 B6 1.09283 B7 1.53064 B8 1.09324 B9 1.0935 B10 1.0961 B11 1.87006 B12 1.09279 B13 1.09533 B14 1.4661 B15 1.46379 B16 1.09086 B17 1.10798 B18 1.09514 B19 1.46565 B20 1.09894 B21 1.10429 B22 1.08968 B23 1.09106 B24 1.0979 A1 113.64833 A2 114.00808 A3 110.29986 A4 109.12063 A5 112.37783 A6 108.95951 A7 110.43119 A8 111.51776 A9 109.17802 A10 107.57556 A11 109.941 A12 108.93967 A13 109.00393 A14 119.97409 A15 114.00475 A16 104.62414 A17 111.97146 A18 120.51698 A19 109.74677 A20 107.1287 A21 114.20306 A22 109.99217 A23 106.93103 D1 -54.45911 D2 -176.85493 D3 -58.0575 D4 62.4088 D5 -179.92388 D6 -176.26476 D7 -55.1483 D8 64.79743 D9 64.52192 D10 122.43899 D11 -119.6786 D12 -174.28932 D13 -107.66835 D14 163.68585 D15 -78.69492 D16 34.56899 D17 72.27504 D18 135.86007 D19 -111.65799 D20 10.0389 D21 63.5406 D22 -56.59009 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 1.571371 3 6 0 1.411989 0.000000 2.189673 4 6 0 2.306125 -1.134754 1.696262 5 1 0 3.269426 -1.110433 2.212521 6 1 0 1.822861 -2.094271 1.915883 7 1 0 2.494883 -1.078358 0.621337 8 6 0 1.286869 -0.001923 3.715186 9 1 0 2.274504 0.064778 4.179186 10 1 0 0.674252 0.832139 4.068422 11 1 0 0.818571 -0.939285 4.036879 12 17 0 2.236873 1.609392 1.713697 13 1 0 -0.551029 0.866978 1.944069 14 1 0 -0.512976 -0.900124 1.926887 15 6 0 -1.379311 0.137933 -0.477410 16 6 0 -2.062868 -1.007937 -1.079428 17 1 0 -3.146089 -0.895559 -1.142419 18 1 0 -1.665537 -1.059600 -2.112421 19 1 0 -1.766489 -1.953323 -0.612799 20 6 0 -2.084382 1.417128 -0.356309 21 1 0 -2.619002 1.636361 -1.291079 22 1 0 -2.888163 1.276301 0.387700 23 1 0 -1.449291 2.250775 -0.057833 24 1 0 0.456842 -0.917913 -0.373025 25 1 0 0.578328 0.876750 -0.319730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571371 0.000000 3 C 2.605452 1.541431 0.000000 4 C 3.079478 2.573223 1.526631 0.000000 5 H 4.100909 3.511877 2.164176 1.093190 0.000000 6 H 3.373337 2.797763 2.151684 1.096563 1.774396 7 H 2.788074 2.879212 2.189793 1.092828 1.769975 8 C 3.931748 2.500395 1.530637 2.529475 2.723478 9 H 4.758483 3.460962 2.169399 2.757678 2.497751 10 H 4.207033 2.717045 2.183211 3.486950 3.735356 11 H 4.224773 2.762434 2.155590 2.780200 3.060108 12 Cl 3.245073 2.759347 1.870061 2.745074 2.951684 13 H 2.198793 1.092789 2.159956 3.497380 4.310231 14 H 2.187752 1.095335 2.141207 2.838234 3.798998 15 C 1.466099 2.473667 3.863122 4.463969 5.514064 16 C 2.537031 3.506865 4.876227 5.177706 6.267439 17 H 3.464827 4.250242 5.716724 6.151582 7.242971 18 H 2.891209 4.179365 5.394620 5.503255 6.562131 19 H 2.703974 3.421484 4.666052 4.752684 5.835524 20 C 2.545556 3.173145 4.551360 5.477380 6.453736 21 H 3.347198 4.210756 5.571552 6.392195 7.381983 22 H 3.181311 3.372167 4.833979 5.874194 6.851451 23 H 2.677644 3.133806 4.278340 5.351804 6.222421 24 H 1.091062 2.198169 2.884838 2.783669 3.825276 25 H 1.097898 2.163196 2.785819 3.331014 4.195617 6 7 8 9 10 6 H 0.000000 7 H 1.777510 0.000000 8 C 2.811173 3.491405 0.000000 9 H 3.160382 3.743476 1.093237 0.000000 10 H 3.810065 4.341323 1.093496 1.778178 0.000000 11 H 2.615571 3.807267 1.096100 1.774298 1.777573 12 Cl 3.732211 2.912699 2.739489 2.909619 2.930979 13 H 3.795410 3.848575 2.696240 3.690922 2.452632 14 H 2.623403 3.283815 2.691509 3.711325 2.999403 15 C 4.578700 4.206660 4.970507 5.919426 5.036232 16 C 5.025027 4.865250 5.934739 6.900474 6.113761 17 H 5.956558 5.913106 6.636718 7.656667 6.688259 18 H 5.428324 4.978241 6.617884 7.508160 6.874308 19 H 4.392896 4.521940 5.644680 6.585247 5.969074 20 C 5.723576 5.305931 5.473217 6.434240 5.246954 21 H 6.628149 6.097446 6.557628 7.506002 6.341652 22 H 5.990813 5.880152 5.489710 6.518917 5.141575 23 H 5.786360 5.205853 5.176572 6.049592 4.852623 24 H 2.913576 2.273347 4.271001 4.999220 4.778745 25 H 3.920943 2.895037 4.189827 4.876121 4.389428 11 12 13 14 15 11 H 0.000000 12 Cl 3.728874 0.000000 13 H 3.085165 2.894243 0.000000 14 H 2.495319 3.728912 1.767595 0.000000 15 C 5.135162 4.476933 2.661037 2.758395 0.000000 16 C 5.872308 5.756712 3.865553 3.384039 1.463795 17 H 6.522696 6.588509 4.400828 4.044001 2.152173 18 H 6.633186 6.082063 4.626980 4.203551 2.046771 19 H 5.415747 5.842296 3.996125 3.021676 2.131100 20 C 5.768875 4.795324 2.818790 3.612749 1.465649 21 H 6.843829 5.710422 3.915948 4.606995 2.108121 22 H 5.653778 5.304263 2.837609 3.570355 2.078685 23 H 5.664481 4.139746 2.594105 3.839787 2.155236 24 H 4.424766 3.729636 3.093633 2.496089 2.120652 25 H 4.726070 2.724401 2.529887 3.065210 2.098347 16 17 18 19 20 16 C 0.000000 17 H 1.090855 0.000000 18 H 1.107978 1.777597 0.000000 19 H 1.095142 1.817322 1.748656 0.000000 20 C 2.530673 2.663402 3.064888 3.395111 0.000000 21 H 2.710423 2.590470 2.975215 3.751356 1.098943 22 H 2.837485 2.669225 3.633436 3.562249 1.104286 23 H 3.469776 3.735622 3.902138 4.252416 1.089677 24 H 2.618406 3.684235 2.747739 2.464298 3.451161 25 H 3.332432 4.205850 3.463830 3.686918 2.717235 21 22 23 24 25 21 H 0.000000 22 H 1.737927 0.000000 23 H 1.807381 1.794005 0.000000 24 H 4.102189 4.072142 3.711236 0.000000 25 H 3.426871 3.560430 2.463285 1.799559 0.000000 Stoichiometry C8H16Cl(1+) Framework group C1[X(C8H16Cl)] Deg. of freedom 69 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 -1.013078 -0.147873 -0.601738 2 6 0 -0.027920 -0.290539 0.614123 3 6 0 1.455068 -0.373223 0.201911 4 6 0 1.757861 -1.475103 -0.810402 5 1 0 2.830552 -1.515870 -1.017129 6 1 0 1.451751 -2.441340 -0.391913 7 1 0 1.234425 -1.324906 -1.757887 8 6 0 2.314276 -0.511288 1.461097 9 1 0 3.376124 -0.505570 1.201070 10 1 0 2.120396 0.298629 2.169743 11 1 0 2.085360 -1.465014 1.950423 12 17 0 1.912141 1.256941 -0.592304 13 1 0 -0.159458 0.549227 1.300911 14 1 0 -0.267616 -1.209418 1.159985 15 6 0 -2.372480 0.058744 -0.093033 16 6 0 -3.362470 -1.014681 -0.194886 17 1 0 -4.234199 -0.876701 0.446219 18 1 0 -3.705577 -0.979805 -1.247823 19 1 0 -2.907898 -2.003932 -0.076213 20 6 0 -2.751649 1.334690 0.520417 21 1 0 -3.736682 1.647899 0.147206 22 1 0 -2.918845 1.142033 1.594836 23 1 0 -2.011982 2.125707 0.399663 24 1 0 -0.958468 -1.036554 -1.232357 25 1 0 -0.701929 0.743255 -1.162503 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1568181 0.6786324 0.6216982 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+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 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 **** 16 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 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 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 **** 21 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 **** 22 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 **** 23 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 **** 24 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 **** 25 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 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 340 primitive gaussians, 171 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 552.4060956047 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 25. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 171 RedAO= T EigKep= 2.83D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 9093243. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 262. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1734 1662. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 262. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1386 526. Error on total polarization charges = 0.00872 SCF Done: E(RB3LYP) = -774.495027215 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0061 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -101.53994 -10.34451 -10.28097 -10.24044 -10.23730 Alpha occ. eigenvalues -- -10.23438 -10.23420 -10.19515 -10.19494 -9.45639 Alpha occ. eigenvalues -- -7.21968 -7.21095 -7.21073 -0.90482 -0.87716 Alpha occ. eigenvalues -- -0.79580 -0.76559 -0.76053 -0.71086 -0.68805 Alpha occ. eigenvalues -- -0.58796 -0.56827 -0.52476 -0.51525 -0.49664 Alpha occ. eigenvalues -- -0.47982 -0.46579 -0.45190 -0.43949 -0.43610 Alpha occ. eigenvalues -- -0.42123 -0.41442 -0.41314 -0.39327 -0.38869 Alpha occ. eigenvalues -- -0.36826 -0.36524 -0.36107 -0.30974 -0.30640 Alpha virt. eigenvalues -- -0.15099 0.00028 0.05848 0.08339 0.10299 Alpha virt. eigenvalues -- 0.10639 0.11644 0.12136 0.12858 0.13409 Alpha virt. eigenvalues -- 0.14152 0.14690 0.15006 0.15898 0.16243 Alpha virt. eigenvalues -- 0.17102 0.17987 0.18687 0.20388 0.20917 Alpha virt. eigenvalues -- 0.21573 0.22425 0.23942 0.26484 0.30070 Alpha virt. eigenvalues -- 0.37362 0.41856 0.45402 0.45859 0.46695 Alpha virt. eigenvalues -- 0.47233 0.48530 0.49436 0.50558 0.52415 Alpha virt. eigenvalues -- 0.53615 0.54851 0.56767 0.58942 0.60191 Alpha virt. eigenvalues -- 0.63612 0.64848 0.67549 0.69008 0.69622 Alpha virt. eigenvalues -- 0.70410 0.71692 0.72527 0.73791 0.76655 Alpha virt. eigenvalues -- 0.80454 0.80684 0.81973 0.83874 0.85760 Alpha virt. eigenvalues -- 0.86410 0.87627 0.88308 0.88825 0.89233 Alpha virt. eigenvalues -- 0.89787 0.90101 0.90533 0.91675 0.91819 Alpha virt. eigenvalues -- 0.93476 0.93762 0.95103 0.96586 0.98344 Alpha virt. eigenvalues -- 1.00179 1.02762 1.04450 1.11060 1.18866 Alpha virt. eigenvalues -- 1.21381 1.26972 1.32847 1.34168 1.36883 Alpha virt. eigenvalues -- 1.37601 1.43156 1.46489 1.55680 1.59024 Alpha virt. eigenvalues -- 1.66494 1.71780 1.75014 1.75710 1.79473 Alpha virt. eigenvalues -- 1.81427 1.83614 1.86162 1.88263 1.90122 Alpha virt. eigenvalues -- 1.93498 1.95132 1.97853 2.00465 2.03199 Alpha virt. eigenvalues -- 2.06487 2.07159 2.09949 2.14382 2.18092 Alpha virt. eigenvalues -- 2.21694 2.22631 2.24486 2.25754 2.27821 Alpha virt. eigenvalues -- 2.31505 2.34736 2.37653 2.42873 2.47031 Alpha virt. eigenvalues -- 2.47956 2.49551 2.61929 2.67682 2.70613 Alpha virt. eigenvalues -- 2.75972 2.80398 4.04371 4.12103 4.21088 Alpha virt. eigenvalues -- 4.23720 4.27389 4.29181 4.39819 4.43286 Alpha virt. eigenvalues -- 4.57120 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.53994 -10.34451 -10.28097 -10.24044 -10.23730 1 1 C 1S 0.00000 0.00159 -0.00001 0.99272 -0.02588 2 2S 0.00002 0.00012 0.00008 0.05095 -0.00160 3 2PX 0.00000 0.00021 -0.00011 -0.00032 0.00005 4 2PY -0.00000 -0.00001 -0.00000 0.00011 -0.00003 5 2PZ 0.00000 -0.00005 0.00002 0.00033 -0.00014 6 3S -0.00005 0.00226 -0.00168 -0.02322 0.00549 7 3PX -0.00006 -0.00209 0.00074 0.00124 0.00148 8 3PY 0.00003 0.00024 0.00000 -0.00054 -0.00012 9 3PZ -0.00003 -0.00047 -0.00108 -0.00247 0.00196 10 4XX -0.00000 -0.00035 -0.00007 -0.00903 0.00000 11 4YY 0.00001 0.00001 -0.00001 -0.00882 0.00011 12 4ZZ 0.00001 -0.00016 -0.00004 -0.00903 -0.00016 13 4XY -0.00001 0.00005 0.00002 0.00002 0.00002 14 4XZ -0.00000 0.00009 -0.00001 -0.00011 -0.00018 15 4YZ -0.00000 -0.00003 -0.00002 0.00003 0.00003 16 2 C 1S -0.00001 -0.00010 0.00217 0.02561 0.99274 17 2S 0.00000 -0.00034 -0.00032 0.00089 0.05027 18 2PX -0.00002 0.00024 -0.00006 -0.00003 -0.00013 19 2PY -0.00001 0.00000 0.00000 -0.00002 -0.00002 20 2PZ 0.00001 -0.00001 0.00004 0.00013 -0.00032 21 3S 0.00010 0.00114 0.00676 0.00574 -0.02027 22 3PX -0.00003 -0.00245 0.00275 -0.00161 -0.00029 23 3PY -0.00001 0.00013 -0.00013 0.00042 0.00007 24 3PZ -0.00001 -0.00015 -0.00121 -0.00244 0.00147 25 4XX -0.00002 -0.00009 -0.00036 -0.00043 -0.00899 26 4YY -0.00002 -0.00010 -0.00014 -0.00037 -0.00876 27 4ZZ -0.00002 -0.00008 -0.00018 -0.00057 -0.00890 28 4XY -0.00001 -0.00003 0.00001 0.00001 0.00002 29 4XZ 0.00001 0.00011 0.00008 -0.00009 -0.00003 30 4YZ 0.00000 -0.00002 -0.00002 0.00001 0.00002 31 3 C 1S -0.00001 -0.00007 0.99339 -0.00003 -0.00243 32 2S -0.00001 -0.00020 0.04996 0.00008 -0.00031 33 2PX 0.00002 -0.00000 0.00002 0.00013 0.00003 34 2PY 0.00005 -0.00002 0.00058 -0.00002 -0.00000 35 2PZ -0.00002 -0.00000 -0.00025 0.00006 -0.00003 36 3S 0.00012 0.00157 -0.02419 -0.00129 0.00436 37 3PX 0.00003 -0.00095 0.00082 0.00000 -0.00227 38 3PY 0.00004 0.00024 0.00009 0.00013 0.00021 39 3PZ -0.00006 0.00030 -0.00024 -0.00058 0.00064 40 4XX -0.00001 0.00002 -0.00839 -0.00006 -0.00030 41 4YY -0.00000 -0.00010 -0.00836 -0.00000 -0.00013 42 4ZZ -0.00001 -0.00008 -0.00831 -0.00000 -0.00016 43 4XY 0.00000 -0.00001 -0.00002 0.00002 -0.00000 44 4XZ -0.00000 -0.00004 0.00002 -0.00003 0.00011 45 4YZ -0.00000 -0.00000 0.00004 -0.00001 0.00001 46 4 C 1S -0.00000 -0.00001 0.00119 -0.00004 -0.00015 47 2S 0.00001 -0.00003 -0.00025 -0.00003 -0.00027 48 2PX -0.00000 0.00004 -0.00002 0.00000 0.00014 49 2PY -0.00002 -0.00002 0.00002 -0.00003 -0.00002 50 2PZ -0.00000 -0.00001 0.00002 0.00005 -0.00008 51 3S 0.00001 0.00006 0.00558 0.00039 0.00083 52 3PX -0.00000 -0.00005 -0.00055 0.00012 -0.00059 53 3PY -0.00007 0.00011 0.00171 0.00008 -0.00005 54 3PZ -0.00001 0.00007 0.00152 -0.00015 0.00018 55 4XX -0.00002 -0.00001 -0.00012 -0.00005 -0.00005 56 4YY -0.00003 -0.00001 -0.00025 -0.00004 -0.00009 57 4ZZ -0.00001 -0.00002 -0.00020 0.00000 -0.00010 58 4XY 0.00000 0.00001 0.00004 -0.00000 0.00002 59 4XZ -0.00000 0.00002 0.00002 0.00001 -0.00003 60 4YZ -0.00000 0.00002 -0.00018 0.00001 0.00003 61 5 H 1S 0.00001 0.00001 -0.00016 -0.00002 -0.00001 62 2S -0.00004 0.00008 -0.00023 -0.00015 0.00041 63 6 H 1S -0.00000 0.00000 -0.00020 0.00005 -0.00011 64 2S -0.00002 0.00002 -0.00008 -0.00006 -0.00030 65 7 H 1S 0.00001 -0.00003 -0.00018 0.00000 -0.00001 66 2S -0.00004 0.00010 -0.00023 -0.00033 -0.00044 67 8 C 1S -0.00000 -0.00002 0.00115 -0.00007 -0.00010 68 2S 0.00001 -0.00007 -0.00024 -0.00021 -0.00018 69 2PX 0.00000 0.00007 -0.00003 0.00004 0.00009 70 2PY -0.00001 -0.00000 -0.00001 0.00001 0.00001 71 2PZ 0.00001 0.00001 -0.00002 -0.00003 -0.00000 72 3S 0.00006 0.00009 0.00550 0.00124 0.00045 73 3PX 0.00000 -0.00025 -0.00132 -0.00074 -0.00020 74 3PY -0.00003 -0.00006 0.00029 -0.00003 -0.00011 75 3PZ 0.00004 -0.00005 -0.00191 -0.00025 0.00029 76 4XX -0.00001 -0.00002 -0.00019 -0.00003 0.00001 77 4YY -0.00002 -0.00004 -0.00008 -0.00005 -0.00009 78 4ZZ -0.00003 -0.00000 -0.00031 -0.00004 -0.00005 79 4XY 0.00001 0.00000 0.00004 -0.00000 -0.00000 80 4XZ 0.00000 0.00000 -0.00014 0.00006 -0.00003 81 4YZ 0.00001 0.00000 0.00002 -0.00000 0.00000 82 9 H 1S 0.00001 0.00001 -0.00017 0.00000 -0.00001 83 2S -0.00004 0.00018 -0.00025 0.00018 0.00025 84 10 H 1S 0.00001 -0.00004 -0.00017 -0.00009 0.00001 85 2S -0.00004 0.00007 -0.00024 -0.00003 -0.00037 86 11 H 1S -0.00001 -0.00003 -0.00019 -0.00009 -0.00001 87 2S -0.00002 -0.00003 -0.00005 -0.00012 -0.00042 88 12 Cl 1S 0.99600 0.00000 -0.00001 0.00000 -0.00000 89 2S 0.01516 -0.00000 -0.00001 0.00003 -0.00005 90 2PX -0.00001 -0.00000 0.00001 -0.00000 -0.00001 91 2PY -0.00004 -0.00000 0.00006 -0.00000 -0.00002 92 2PZ 0.00002 0.00000 -0.00003 0.00000 0.00001 93 3S -0.02103 0.00001 -0.00005 0.00008 -0.00008 94 3PX 0.00002 0.00002 -0.00012 -0.00001 0.00008 95 3PY 0.00006 0.00003 -0.00048 0.00001 0.00012 96 3PZ -0.00002 -0.00003 0.00024 -0.00001 -0.00009 97 4S 0.00159 -0.00008 0.00288 -0.00038 0.00039 98 4PX -0.00002 0.00006 -0.00054 0.00022 -0.00016 99 4PY -0.00002 0.00003 -0.00154 0.00007 -0.00021 100 4PZ 0.00001 -0.00003 0.00074 0.00005 0.00015 101 5XX 0.00755 0.00000 -0.00007 0.00000 -0.00004 102 5YY 0.00753 -0.00001 0.00011 0.00005 -0.00014 103 5ZZ 0.00755 -0.00002 -0.00004 0.00007 -0.00015 104 5XY -0.00001 -0.00003 0.00009 -0.00002 -0.00000 105 5XZ 0.00000 0.00001 -0.00004 -0.00000 -0.00004 106 5YZ 0.00001 0.00001 -0.00012 -0.00001 -0.00001 107 13 H 1S 0.00000 -0.00011 -0.00015 -0.00017 0.00007 108 2S -0.00005 -0.00034 -0.00017 -0.00006 0.00288 109 14 H 1S -0.00001 -0.00019 -0.00020 -0.00019 0.00011 110 2S -0.00001 -0.00019 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0.02323 53 3PY -0.24729 54 3PZ -0.14552 55 4XX 0.41699 56 4YY 0.51195 57 4ZZ 0.49123 58 4XY -0.03769 59 4XZ -0.03434 60 4YZ 0.14644 61 5 H 1S 0.01152 62 2S 0.17980 63 6 H 1S 0.01190 64 2S 0.08613 65 7 H 1S 0.01844 66 2S 0.15983 67 8 C 1S 0.12900 68 2S -0.73693 69 2PX -0.02911 70 2PY 0.00937 71 2PZ -0.04967 72 3S -1.44916 73 3PX 0.17767 74 3PY -0.04950 75 3PZ 0.27593 76 4XX 0.55124 77 4YY 0.44078 78 4ZZ 0.61922 79 4XY -0.02427 80 4XZ 0.11915 81 4YZ -0.01121 82 9 H 1S 0.00570 83 2S 0.17217 84 10 H 1S 0.01666 85 2S 0.14429 86 11 H 1S 0.02688 87 2S 0.10182 88 12 Cl 1S -0.00619 89 2S 0.02375 90 2PX -0.00298 91 2PY -0.01133 92 2PZ 0.00568 93 3S -0.18668 94 3PX 0.03057 95 3PY 0.10318 96 3PZ -0.05187 97 4S -0.34067 98 4PX 0.04586 99 4PY 0.18125 100 4PZ -0.08604 101 5XX 0.07179 102 5YY 0.03562 103 5ZZ 0.05590 104 5XY -0.01100 105 5XZ 0.00211 106 5YZ 0.01354 107 13 H 1S 0.01033 108 2S 0.28687 109 14 H 1S 0.03147 110 2S 0.23881 111 15 C 1S 0.04400 112 2S -0.26711 113 2PX 0.03308 114 2PY -0.01006 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0.00340 0.00655 164 22 H 1S 0.08939 0.03830 0.00149 0.00252 0.06204 165 2S 0.04505 0.01080 0.00111 0.00185 0.04806 166 23 H 1S 0.00135 0.04347 0.03328 0.03220 0.00105 167 2S 0.00062 0.01863 0.02483 0.02481 0.00079 168 24 H 1S 0.00000 0.00009 0.00008 0.00013 0.00004 169 2S 0.00009 0.00114 0.00101 0.00122 0.00055 170 25 H 1S -0.00002 -0.00046 -0.00051 -0.00000 -0.00042 171 2S -0.00041 -0.00140 -0.00092 -0.00027 -0.00070 156 157 158 159 160 156 4XX 0.00130 157 4YY -0.00012 0.00105 158 4ZZ -0.00008 -0.00011 0.00121 159 4XY -0.00000 -0.00000 0.00000 0.00113 160 4XZ 0.00000 -0.00000 -0.00000 -0.00000 0.00045 161 4YZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 162 21 H 1S 0.00445 -0.00117 -0.00023 0.00071 0.00140 163 2S 0.00324 -0.00195 -0.00044 0.00014 0.00022 164 22 H 1S -0.00065 -0.00068 0.00544 -0.00001 0.00028 165 2S -0.00136 -0.00131 0.00374 -0.00000 0.00005 166 23 H 1S 0.00106 0.00096 -0.00075 0.00380 0.00009 167 2S 0.00083 0.00117 -0.00156 0.00064 0.00001 168 24 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 169 2S -0.00001 0.00001 -0.00000 -0.00000 -0.00000 170 25 H 1S -0.00000 -0.00000 0.00000 -0.00000 0.00000 171 2S -0.00001 -0.00000 0.00003 -0.00001 0.00000 161 162 163 164 165 161 4YZ 0.00068 162 21 H 1S 0.00007 0.20326 163 2S 0.00001 0.07939 0.08042 164 22 H 1S 0.00083 -0.00013 -0.00355 0.20141 165 2S 0.00013 -0.00362 -0.00778 0.07893 0.08105 166 23 H 1S 0.00010 -0.00040 -0.00468 -0.00035 -0.00455 167 2S 0.00001 -0.00470 -0.01008 -0.00443 -0.00953 168 24 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 169 2S 0.00000 -0.00000 -0.00013 -0.00000 -0.00011 170 25 H 1S -0.00000 -0.00000 -0.00002 0.00000 0.00004 171 2S -0.00000 -0.00001 -0.00023 0.00001 0.00030 166 167 168 169 170 166 23 H 1S 0.20874 167 2S 0.08325 0.08751 168 24 H 1S 0.00000 0.00000 0.21185 169 2S 0.00001 0.00004 0.08770 0.09930 170 25 H 1S -0.00000 0.00027 -0.00047 -0.00576 0.20701 171 2S 0.00024 0.00220 -0.00577 -0.01324 0.08371 171 171 2S 0.09663 Gross orbital populations: 1 1 1 C 1S 1.99221 2 2S 0.68299 3 2PX 0.68201 4 2PY 0.76014 5 2PZ 0.70132 6 3S 0.63278 7 3PX 0.21809 8 3PY 0.37682 9 3PZ 0.29890 10 4XX -0.00308 11 4YY 0.00817 12 4ZZ -0.00177 13 4XY 0.00434 14 4XZ 0.00603 15 4YZ 0.01212 16 2 C 1S 1.99219 17 2S 0.68601 18 2PX 0.65292 19 2PY 0.75190 20 2PZ 0.68024 21 3S 0.61805 22 3PX 0.23391 23 3PY 0.36660 24 3PZ 0.27232 25 4XX -0.00248 26 4YY 0.00652 27 4ZZ -0.00339 28 4XY 0.00372 29 4XZ 0.00855 30 4YZ 0.01252 31 3 C 1S 1.99272 32 2S 0.69860 33 2PX 0.69818 34 2PY 0.55604 35 2PZ 0.70089 36 3S 0.63122 37 3PX 0.24581 38 3PY 0.25340 39 3PZ 0.24847 40 4XX -0.00176 41 4YY -0.00158 42 4ZZ -0.00326 43 4XY 0.00768 44 4XZ 0.01050 45 4YZ 0.01271 46 4 C 1S 1.99190 47 2S 0.67773 48 2PX 0.73108 49 2PY 0.69493 50 2PZ 0.70957 51 3S 0.64183 52 3PX 0.36606 53 3PY 0.29556 54 3PZ 0.31227 55 4XX 0.00738 56 4YY 0.00079 57 4ZZ 0.00198 58 4XY 0.00298 59 4XZ 0.00651 60 4YZ 0.00779 61 5 H 1S 0.52288 62 2S 0.29579 63 6 H 1S 0.52119 64 2S 0.29767 65 7 H 1S 0.52521 66 2S 0.29493 67 8 C 1S 1.99194 68 2S 0.67941 69 2PX 0.71259 70 2PY 0.73029 71 2PZ 0.68888 72 3S 0.64001 73 3PX 0.32927 74 3PY 0.36175 75 3PZ 0.27829 76 4XX 0.00586 77 4YY 0.00589 78 4ZZ -0.00246 79 4XY 0.00180 80 4XZ 0.00635 81 4YZ 0.01027 82 9 H 1S 0.52293 83 2S 0.29635 84 10 H 1S 0.52386 85 2S 0.29893 86 11 H 1S 0.52189 87 2S 0.29837 88 12 Cl 1S 1.99865 89 2S 1.98812 90 2PX 1.99194 91 2PY 1.98943 92 2PZ 1.99162 93 3S 1.45852 94 3PX 1.28403 95 3PY 1.06129 96 3PZ 1.25368 97 4S 0.54789 98 4PX 0.63325 99 4PY 0.37040 100 4PZ 0.59044 101 5XX -0.01957 102 5YY 0.00004 103 5ZZ -0.01817 104 5XY 0.00373 105 5XZ 0.00129 106 5YZ 0.00673 107 13 H 1S 0.52517 108 2S 0.27044 109 14 H 1S 0.52205 110 2S 0.26759 111 15 C 1S 1.99251 112 2S 0.77790 113 2PX 0.76230 114 2PY 0.75291 115 2PZ 0.35872 116 3S 0.52592 117 3PX 0.15639 118 3PY 0.15689 119 3PZ 0.17543 120 4XX -0.00124 121 4YY -0.00217 122 4ZZ -0.01956 123 4XY 0.01358 124 4XZ 0.00757 125 4YZ 0.00686 126 16 C 1S 1.99186 127 2S 0.68118 128 2PX 0.72787 129 2PY 0.71989 130 2PZ 0.72540 131 3S 0.66771 132 3PX 0.31394 133 3PY 0.29980 134 3PZ 0.38113 135 4XX 0.00137 136 4YY 0.00280 137 4ZZ 0.00654 138 4XY 0.00996 139 4XZ 0.00574 140 4YZ 0.00133 141 17 H 1S 0.51602 142 2S 0.25069 143 18 H 1S 0.49367 144 2S 0.23354 145 19 H 1S 0.50920 146 2S 0.24461 147 20 C 1S 1.99185 148 2S 0.68034 149 2PX 0.75047 150 2PY 0.70750 151 2PZ 0.71610 152 3S 0.66749 153 3PX 0.38165 154 3PY 0.26456 155 3PZ 0.35421 156 4XX 0.00685 157 4YY 0.00009 158 4ZZ 0.00322 159 4XY 0.00901 160 4XZ 0.00315 161 4YZ 0.00516 162 21 H 1S 0.50339 163 2S 0.23978 164 22 H 1S 0.49703 165 2S 0.23553 166 23 H 1S 0.51858 167 2S 0.25251 168 24 H 1S 0.52300 169 2S 0.25456 170 25 H 1S 0.51051 171 2S 0.24790 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.155893 0.304246 -0.031147 -0.004380 0.000077 -0.000558 2 C 0.304246 5.158218 0.345471 -0.056202 0.005096 -0.002969 3 C -0.031147 0.345471 4.999030 0.360570 -0.030118 -0.027872 4 C -0.004380 -0.056202 0.360570 5.161595 0.374848 0.364452 5 H 0.000077 0.005096 -0.030118 0.374848 0.522056 -0.025037 6 H -0.000558 -0.002969 -0.027872 0.364452 -0.025037 0.530670 7 H 0.002122 -0.006070 -0.029091 0.372769 -0.025895 -0.026157 8 C 0.004123 -0.057575 0.368121 -0.057605 -0.004552 -0.002883 9 H -0.000133 0.004991 -0.029384 -0.004354 0.003818 -0.000034 10 H 0.000019 -0.004912 -0.030133 0.004950 0.000010 -0.000059 11 H -0.000005 -0.003998 -0.027039 -0.003370 -0.000065 0.001904 12 Cl -0.011606 -0.069369 0.249343 -0.070023 -0.001248 0.005076 13 H -0.037868 0.374773 -0.030918 0.004810 -0.000126 -0.000010 14 H -0.035574 0.366773 -0.028482 -0.003098 -0.000068 0.001940 15 C 0.402878 -0.019946 0.002953 0.000290 -0.000003 -0.000054 16 C -0.051648 -0.001371 -0.000071 -0.000005 -0.000000 -0.000001 17 H 0.004115 -0.000202 0.000003 0.000000 0.000000 -0.000000 18 H -0.002955 0.000393 -0.000003 0.000000 -0.000000 0.000000 19 H -0.004003 -0.000348 -0.000015 0.000000 0.000000 0.000005 20 C -0.053103 -0.003912 -0.000059 -0.000001 0.000000 0.000000 21 H 0.002686 0.000327 -0.000001 0.000000 -0.000000 0.000000 22 H 0.000715 -0.000595 0.000020 -0.000000 0.000000 0.000000 23 H -0.004136 -0.000201 -0.000112 0.000002 -0.000000 -0.000000 24 H 0.374421 -0.026040 -0.004601 0.003797 -0.000085 0.000429 25 H 0.356879 -0.026992 -0.006834 -0.000704 -0.000041 0.000020 7 8 9 10 11 12 1 C 0.002122 0.004123 -0.000133 0.000019 -0.000005 -0.011606 2 C -0.006070 -0.057575 0.004991 -0.004912 -0.003998 -0.069369 3 C -0.029091 0.368121 -0.029384 -0.030133 -0.027039 0.249343 4 C 0.372769 -0.057605 -0.004354 0.004950 -0.003370 -0.070023 5 H -0.025895 -0.004552 0.003818 0.000010 -0.000065 -0.001248 6 H -0.026157 -0.002883 -0.000034 -0.000059 0.001904 0.005076 7 H 0.526857 0.004668 -0.000027 -0.000161 -0.000032 -0.001459 8 C 0.004668 5.147133 0.373678 0.373109 0.364418 -0.066426 9 H -0.000027 0.373678 0.523415 -0.025644 -0.025200 -0.001766 10 H -0.000161 0.373109 -0.025644 0.528826 -0.025980 -0.001276 11 H -0.000032 0.364418 -0.025200 -0.025980 0.532021 0.005113 12 Cl -0.001459 -0.066426 -0.001766 -0.001276 0.005113 17.078137 13 H -0.000084 -0.003835 -0.000045 0.004128 -0.000042 -0.001373 14 H 0.000081 -0.002583 -0.000033 -0.000090 0.002550 0.004781 15 C 0.000164 -0.000024 0.000001 -0.000001 -0.000010 -0.000163 16 C -0.000004 0.000000 -0.000000 0.000000 0.000000 -0.000019 17 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 18 H 0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000002 19 H -0.000002 -0.000001 0.000000 0.000000 -0.000000 -0.000000 20 C -0.000002 -0.000005 0.000000 -0.000003 0.000000 -0.000004 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000003 22 H -0.000000 -0.000003 0.000000 -0.000000 0.000000 -0.000005 23 H 0.000001 0.000003 -0.000000 0.000000 -0.000000 0.000391 24 H 0.001770 0.000056 -0.000001 -0.000001 0.000001 0.000432 25 H 0.000700 0.000312 -0.000002 0.000003 -0.000013 0.014781 13 14 15 16 17 18 1 C -0.037868 -0.035574 0.402878 -0.051648 0.004115 -0.002955 2 C 0.374773 0.366773 -0.019946 -0.001371 -0.000202 0.000393 3 C -0.030918 -0.028482 0.002953 -0.000071 0.000003 -0.000003 4 C 0.004810 -0.003098 0.000290 -0.000005 0.000000 0.000000 5 H -0.000126 -0.000068 -0.000003 -0.000000 0.000000 -0.000000 6 H -0.000010 0.001940 -0.000054 -0.000001 -0.000000 0.000000 7 H -0.000084 0.000081 0.000164 -0.000004 -0.000000 0.000001 8 C -0.003835 -0.002583 -0.000024 0.000000 -0.000000 0.000000 9 H -0.000045 -0.000033 0.000001 -0.000000 0.000000 -0.000000 10 H 0.004128 -0.000090 -0.000001 0.000000 0.000000 0.000000 11 H -0.000042 0.002550 -0.000010 0.000000 0.000000 -0.000000 12 Cl -0.001373 0.004781 -0.000163 -0.000019 -0.000000 0.000002 13 H 0.513067 -0.026443 -0.006280 0.000149 0.000015 -0.000008 14 H -0.026443 0.511394 -0.003718 0.000909 -0.000051 -0.000016 15 C -0.006280 -0.003718 4.698237 0.396101 -0.030616 -0.012183 16 C 0.000149 0.000909 0.396101 5.181918 0.372915 0.337797 17 H 0.000015 -0.000051 -0.030616 0.372915 0.459809 -0.017398 18 H -0.000008 -0.000016 -0.012183 0.337797 -0.017398 0.437442 19 H 0.000006 0.000831 -0.025647 0.363351 -0.020913 -0.015523 20 C 0.004159 -0.000235 0.395047 -0.059933 -0.003521 0.000042 21 H 0.000019 -0.000017 -0.022585 -0.003511 0.001641 -0.000581 22 H -0.000277 0.000256 -0.016528 -0.003205 0.000824 0.000369 23 H 0.001123 0.000049 -0.029987 0.004356 0.000082 -0.000204 24 H 0.003609 -0.003522 -0.036960 -0.004679 0.000124 0.000497 25 H -0.002940 0.004001 -0.026955 0.003480 -0.000115 -0.000464 19 20 21 22 23 24 1 C -0.004003 -0.053103 0.002686 0.000715 -0.004136 0.374421 2 C -0.000348 -0.003912 0.000327 -0.000595 -0.000201 -0.026040 3 C -0.000015 -0.000059 -0.000001 0.000020 -0.000112 -0.004601 4 C 0.000000 -0.000001 0.000000 -0.000000 0.000002 0.003797 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000085 6 H 0.000005 0.000000 0.000000 0.000000 -0.000000 0.000429 7 H -0.000002 -0.000002 0.000000 -0.000000 0.000001 0.001770 8 C -0.000001 -0.000005 0.000000 -0.000003 0.000003 0.000056 9 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 10 H 0.000000 -0.000003 0.000000 -0.000000 0.000000 -0.000001 11 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000001 12 Cl -0.000000 -0.000004 0.000003 -0.000005 0.000391 0.000432 13 H 0.000006 0.004159 0.000019 -0.000277 0.001123 0.003609 14 H 0.000831 -0.000235 -0.000017 0.000256 0.000049 -0.003522 15 C -0.025647 0.395047 -0.022585 -0.016528 -0.029987 -0.036960 16 C 0.363351 -0.059933 -0.003511 -0.003205 0.004356 -0.004679 17 H -0.020913 -0.003521 0.001641 0.000824 0.000082 0.000124 18 H -0.015523 0.000042 -0.000581 0.000369 -0.000204 0.000497 19 H 0.450277 0.003404 0.000165 -0.000368 -0.000111 0.002466 20 C 0.003404 5.184938 0.357904 0.344738 0.373025 0.004729 21 H 0.000165 0.357904 0.442456 -0.015081 -0.019853 -0.000138 22 H -0.000368 0.344738 -0.015081 0.440325 -0.018862 -0.000117 23 H -0.000111 0.373025 -0.019853 -0.018862 0.462758 0.000055 24 H 0.002466 0.004729 -0.000138 -0.000117 0.000055 0.486561 25 H 0.000231 -0.005569 -0.000261 0.000355 0.002713 -0.025237 25 1 C 0.356879 2 C -0.026992 3 C -0.006834 4 C -0.000704 5 H -0.000041 6 H 0.000020 7 H 0.000700 8 C 0.000312 9 H -0.000002 10 H 0.000003 11 H -0.000013 12 Cl 0.014781 13 H -0.002940 14 H 0.004001 15 C -0.026955 16 C 0.003480 17 H -0.000115 18 H -0.000464 19 H 0.000231 20 C -0.005569 21 H -0.000261 22 H 0.000355 23 H 0.002713 24 H -0.025237 25 H 0.471060 Mulliken charges: 1 1 C -0.371058 2 C -0.279585 3 C -0.049631 4 C -0.448340 5 H 0.181334 6 H 0.181137 7 H 0.179854 8 C -0.440131 9 H 0.180721 10 H 0.177216 11 H 0.179746 12 Cl -0.133320 13 H 0.204391 14 H 0.210367 15 C 0.335992 16 C -0.536532 17 H 0.233290 18 H 0.272791 19 H 0.246193 20 C -0.541639 21 H 0.256826 22 H 0.267440 23 H 0.228910 24 H 0.222436 25 H 0.241593 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092970 2 C 0.135172 3 C -0.049631 4 C 0.093985 8 C 0.097552 12 Cl -0.133320 15 C 0.335992 16 C 0.215742 20 C 0.211538 Electronic spatial extent (au): = 1972.4718 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.0507 Y= -2.5801 Z= 1.2487 Tot= 11.4164 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.0862 YY= -56.4238 ZZ= -57.7778 XY= -5.2017 XZ= 2.4985 YZ= 2.2892 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.3431 YY= -8.9946 ZZ= -10.3485 XY= -5.2017 XZ= 2.4985 YZ= 2.2892 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -113.8979 YYY= -0.7398 ZZZ= 1.3047 XYY= -17.3685 XXY= -8.9493 XXZ= 3.8985 XZZ= -9.0246 YZZ= -0.0205 YYZ= 0.7197 XYZ= -4.3413 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1387.4417 YYYY= -443.4362 ZZZZ= -298.6032 XXXY= -15.3403 XXXZ= 8.5041 YYYX= 0.5383 YYYZ= -3.7346 ZZZX= 0.2351 ZZZY= 5.2246 XXYY= -333.6036 XXZZ= -321.0162 YYZZ= -123.6631 XXYZ= 17.7897 YYXZ= -2.6904 ZZXY= -0.2141 N-N= 5.524060956047D+02 E-N=-2.910481363384D+03 KE= 7.698047008667D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.539937 136.907072 2 O -10.344510 15.888201 3 O -10.280973 15.893980 4 O -10.240440 15.883005 5 O -10.237295 15.885454 6 O -10.234381 15.879476 7 O -10.234202 15.879425 8 O -10.195152 15.881558 9 O -10.194936 15.881737 10 O -9.456387 21.546892 11 O -7.219681 20.533158 12 O -7.210950 20.550726 13 O -7.210734 20.552066 14 O -0.904824 1.457552 15 O -0.877165 1.852787 16 O -0.795804 2.012194 17 O -0.765586 1.862454 18 O -0.760530 1.392849 19 O -0.710865 1.334534 20 O -0.688045 1.427434 21 O -0.587956 1.369428 22 O -0.568266 1.522023 23 O -0.524759 1.016443 24 O -0.515253 1.098647 25 O -0.496638 1.029685 26 O -0.479816 1.178054 27 O -0.465786 1.072404 28 O -0.451904 1.136016 29 O -0.439492 1.111593 30 O -0.436104 1.079833 31 O -0.421234 1.197493 32 O -0.414419 1.252313 33 O -0.413136 1.092635 34 O -0.393268 1.155508 35 O -0.388688 1.131671 36 O -0.368258 1.340134 37 O -0.365238 1.458021 38 O -0.361067 1.645396 39 O -0.309744 2.255127 40 O -0.306395 2.257374 41 V -0.150988 1.430502 42 V 0.000278 2.096393 43 V 0.058485 0.927885 44 V 0.083386 0.972534 45 V 0.102985 0.971233 46 V 0.106389 0.996682 47 V 0.116443 0.991719 48 V 0.121358 1.109037 49 V 0.128577 1.095201 50 V 0.134087 1.052985 51 V 0.141525 1.151909 52 V 0.146904 1.216590 53 V 0.150059 1.078170 54 V 0.158975 1.254799 55 V 0.162431 1.102904 56 V 0.171018 1.135758 57 V 0.179873 1.381986 58 V 0.186875 1.155301 59 V 0.203880 1.356478 60 V 0.209168 1.348055 61 V 0.215734 1.347574 62 V 0.224255 1.330336 63 V 0.239420 1.823741 64 V 0.264836 1.408042 65 V 0.300696 1.635594 66 V 0.373624 2.061287 67 V 0.418558 2.476202 68 V 0.454022 2.426212 69 V 0.458594 2.239016 70 V 0.466952 1.962803 71 V 0.472327 2.122735 72 V 0.485302 1.925382 73 V 0.494364 1.930375 74 V 0.505581 1.971524 75 V 0.524145 1.974259 76 V 0.536147 2.252969 77 V 0.548512 2.124977 78 V 0.567674 1.954216 79 V 0.589424 2.284762 80 V 0.601912 2.124808 81 V 0.636117 2.331534 82 V 0.648483 2.264406 83 V 0.675494 2.455226 84 V 0.690081 2.335170 85 V 0.696222 2.408857 86 V 0.704095 2.263062 87 V 0.716920 2.394292 88 V 0.725265 2.347458 89 V 0.737912 2.355351 90 V 0.766545 2.376013 91 V 0.804540 2.488916 92 V 0.806844 2.455480 93 V 0.819733 2.397077 94 V 0.838739 2.468245 95 V 0.857603 2.507168 96 V 0.864100 2.576238 97 V 0.876267 2.467931 98 V 0.883078 2.403200 99 V 0.888254 2.572438 100 V 0.892330 2.333227 101 V 0.897865 2.465770 102 V 0.901008 2.463361 103 V 0.905329 2.399019 104 V 0.916750 2.617610 105 V 0.918191 2.411080 106 V 0.934764 2.628142 107 V 0.937617 2.606756 108 V 0.951030 2.630240 109 V 0.965858 2.605599 110 V 0.983437 2.590886 111 V 1.001789 2.656789 112 V 1.027617 2.525578 113 V 1.044496 2.690869 114 V 1.110599 2.838636 115 V 1.188658 2.354881 116 V 1.213812 2.538344 117 V 1.269719 2.506198 118 V 1.328471 2.552692 119 V 1.341678 2.532812 120 V 1.368827 2.472933 121 V 1.376005 2.530903 122 V 1.431564 2.679095 123 V 1.464895 2.537187 124 V 1.556797 2.803362 125 V 1.590235 2.761406 126 V 1.664938 2.887368 127 V 1.717799 3.040820 128 V 1.750145 3.208636 129 V 1.757105 3.094091 130 V 1.794735 3.253035 131 V 1.814269 3.236853 132 V 1.836138 3.255392 133 V 1.861616 3.308672 134 V 1.882629 3.246898 135 V 1.901223 3.316220 136 V 1.934975 3.299873 137 V 1.951320 3.287429 138 V 1.978532 3.350120 139 V 2.004654 3.341605 140 V 2.031993 3.361113 141 V 2.064874 3.404851 142 V 2.071586 3.381650 143 V 2.099492 3.450089 144 V 2.143822 3.495272 145 V 2.180920 3.591290 146 V 2.216938 3.599438 147 V 2.226305 3.618456 148 V 2.244861 3.628942 149 V 2.257539 3.660572 150 V 2.278208 3.726308 151 V 2.315049 3.758353 152 V 2.347361 3.807771 153 V 2.376527 3.823926 154 V 2.428734 3.888193 155 V 2.470312 4.081668 156 V 2.479564 3.885454 157 V 2.495507 4.171013 158 V 2.619294 4.255030 159 V 2.676820 4.341942 160 V 2.706125 4.435070 161 V 2.759720 4.450236 162 V 2.803978 4.460808 163 V 4.043708 10.259151 164 V 4.121031 10.540802 165 V 4.210880 10.333734 166 V 4.237197 10.580469 167 V 4.273891 10.341401 168 V 4.291809 14.013658 169 V 4.398187 10.552737 170 V 4.432859 10.349584 171 V 4.571200 10.601608 Total kinetic energy from orbitals= 7.698047008667D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/556372/Gau-1978.EIn" output file "/scratch/webmo-13362/556372/Gau-1978.EOu" message file "/scratch/webmo-13362/556372/Gau-1978.EMs" fchk file "/scratch/webmo-13362/556372/Gau-1978.EFC" mat. el file "/scratch/webmo-13362/556372/Gau-1978.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/556372/Gau-1978.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 69 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 69 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 69 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 169 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 169 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 169 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 207 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 25 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 48 to matrix element file. Write BOND TYPES from file 0 offset 0 length 48 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 25 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 25 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 25 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 25 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 25 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 100 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 25 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 25 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 25 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 25 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 25 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 25 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 25 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 25 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 75 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 75 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 14706 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 14706 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 14706 length 14706 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 14706 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 29241 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 44118 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 171 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 29241 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 14706 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 14706 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 14706 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 14706 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: C8H16Cl(+1) tertiary cation NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.24040 2 C 1 s Val( 2s) 1.05301 -0.21614 3 C 1 s Ryd( 3s) 0.00078 1.42600 4 C 1 s Ryd( 4s) 0.00004 4.27486 5 C 1 px Val( 2p) 1.04187 -0.11042 6 C 1 px Ryd( 3p) 0.00281 0.69170 7 C 1 py Val( 2p) 1.29624 -0.14894 8 C 1 py Ryd( 3p) 0.00602 0.93821 9 C 1 pz Val( 2p) 1.14347 -0.12857 10 C 1 pz Ryd( 3p) 0.00111 0.60027 11 C 1 dxy Ryd( 3d) 0.00029 1.94140 12 C 1 dxz Ryd( 3d) 0.00053 2.14106 13 C 1 dyz Ryd( 3d) 0.00155 2.12645 14 C 1 dx2y2 Ryd( 3d) 0.00123 2.18899 15 C 1 dz2 Ryd( 3d) 0.00058 1.89259 16 C 2 s Cor( 1s) 1.99999 -10.23726 17 C 2 s Val( 2s) 1.05197 -0.21327 18 C 2 s Ryd( 3s) 0.00126 1.43379 19 C 2 s Ryd( 4s) 0.00004 4.23184 20 C 2 px Val( 2p) 1.00459 -0.10112 21 C 2 px Ryd( 3p) 0.00182 0.72089 22 C 2 py Val( 2p) 1.28050 -0.13262 23 C 2 py Ryd( 3p) 0.00457 0.87978 24 C 2 pz Val( 2p) 1.10294 -0.10975 25 C 2 pz Ryd( 3p) 0.00209 0.68058 26 C 2 dxy Ryd( 3d) 0.00033 1.87352 27 C 2 dxz Ryd( 3d) 0.00077 2.11386 28 C 2 dyz Ryd( 3d) 0.00161 2.14308 29 C 2 dx2y2 Ryd( 3d) 0.00128 2.17431 30 C 2 dz2 Ryd( 3d) 0.00031 1.92767 31 C 3 s Cor( 1s) 1.99999 -10.28092 32 C 3 s Val( 2s) 0.97995 -0.22240 33 C 3 s Ryd( 3s) 0.00123 1.39924 34 C 3 s Ryd( 4s) 0.00004 4.34470 35 C 3 px Val( 2p) 1.03346 -0.10930 36 C 3 px Ryd( 3p) 0.00447 0.75145 37 C 3 py Val( 2p) 0.90603 -0.13850 38 C 3 py Ryd( 3p) 0.00511 0.83710 39 C 3 pz Val( 2p) 1.04445 -0.11600 40 C 3 pz Ryd( 3p) 0.00572 0.80189 41 C 3 dxy Ryd( 3d) 0.00084 1.90994 42 C 3 dxz Ryd( 3d) 0.00089 2.15044 43 C 3 dyz Ryd( 3d) 0.00151 2.09775 44 C 3 dx2y2 Ryd( 3d) 0.00154 2.16374 45 C 3 dz2 Ryd( 3d) 0.00095 2.01231 46 C 4 s Cor( 1s) 1.99999 -10.19511 47 C 4 s Val( 2s) 1.10304 -0.20034 48 C 4 s Ryd( 3s) 0.00065 1.31692 49 C 4 s Ryd( 4s) 0.00003 4.18380 50 C 4 px Val( 2p) 1.26185 -0.10326 51 C 4 px Ryd( 3p) 0.00267 0.72273 52 C 4 py Val( 2p) 1.14722 -0.09048 53 C 4 py Ryd( 3p) 0.00196 0.58806 54 C 4 pz Val( 2p) 1.18051 -0.09032 55 C 4 pz Ryd( 3p) 0.00226 0.65115 56 C 4 dxy Ryd( 3d) 0.00036 1.87962 57 C 4 dxz Ryd( 3d) 0.00090 1.99656 58 C 4 dyz Ryd( 3d) 0.00107 2.11327 59 C 4 dx2y2 Ryd( 3d) 0.00134 2.15401 60 C 4 dz2 Ryd( 3d) 0.00075 2.00986 61 H 5 s Val( 1s) 0.73933 0.10299 62 H 5 s Ryd( 2s) 0.00082 0.66447 63 H 6 s Val( 1s) 0.74284 0.09333 64 H 6 s Ryd( 2s) 0.00081 0.67079 65 H 7 s Val( 1s) 0.74785 0.09839 66 H 7 s Ryd( 2s) 0.00077 0.70373 67 C 8 s Cor( 1s) 1.99999 -10.19490 68 C 8 s Val( 2s) 1.10532 -0.20139 69 C 8 s Ryd( 3s) 0.00063 1.34026 70 C 8 s Ryd( 4s) 0.00003 4.19243 71 C 8 px Val( 2p) 1.19925 -0.09426 72 C 8 px Ryd( 3p) 0.00238 0.68074 73 C 8 py Val( 2p) 1.25795 -0.10184 74 C 8 py Ryd( 3p) 0.00258 0.68042 75 C 8 pz Val( 2p) 1.11995 -0.08468 76 C 8 pz Ryd( 3p) 0.00199 0.59806 77 C 8 dxy Ryd( 3d) 0.00033 1.84946 78 C 8 dxz Ryd( 3d) 0.00081 2.06742 79 C 8 dyz Ryd( 3d) 0.00127 2.12799 80 C 8 dx2y2 Ryd( 3d) 0.00152 2.16204 81 C 8 dz2 Ryd( 3d) 0.00049 1.95451 82 H 9 s Val( 1s) 0.74063 0.10289 83 H 9 s Ryd( 2s) 0.00083 0.66408 84 H 10 s Val( 1s) 0.74531 0.10088 85 H 10 s Ryd( 2s) 0.00084 0.66873 86 H 11 s Val( 1s) 0.74410 0.09411 87 H 11 s Ryd( 2s) 0.00079 0.67297 88 Cl 12 s Cor( 1s) 2.00000 -101.44241 89 Cl 12 s Cor( 2s) 1.99999 -9.55364 90 Cl 12 s Val( 3s) 1.87156 -0.72642 91 Cl 12 s Ryd( 4s) 0.00188 0.60954 92 Cl 12 s Ryd( 5s) 0.00000 4.26828 93 Cl 12 px Cor( 2p) 1.99999 -7.21147 94 Cl 12 px Val( 3p) 1.92710 -0.31047 95 Cl 12 px Ryd( 4p) 0.00115 0.54451 96 Cl 12 py Cor( 2p) 1.99999 -7.21749 97 Cl 12 py Val( 3p) 1.46019 -0.27774 98 Cl 12 py Ryd( 4p) 0.00229 0.49569 99 Cl 12 pz Cor( 2p) 1.99999 -7.21227 100 Cl 12 pz Val( 3p) 1.85576 -0.30426 101 Cl 12 pz Ryd( 4p) 0.00151 0.51506 102 Cl 12 dxy Ryd( 3d) 0.00124 1.01529 103 Cl 12 dxz Ryd( 3d) 0.00042 0.92454 104 Cl 12 dyz Ryd( 3d) 0.00221 1.05489 105 Cl 12 dx2y2 Ryd( 3d) 0.00197 1.02789 106 Cl 12 dz2 Ryd( 3d) 0.00071 0.97007 107 H 13 s Val( 1s) 0.72677 0.09367 108 H 13 s Ryd( 2s) 0.00147 0.69521 109 H 14 s Val( 1s) 0.72042 0.09192 110 H 14 s Ryd( 2s) 0.00129 0.66013 111 C 15 s Cor( 1s) 2.00000 -10.34447 112 C 15 s Val( 2s) 0.96644 -0.22141 113 C 15 s Ryd( 3s) 0.00066 1.24394 114 C 15 s Ryd( 4s) 0.00002 4.03140 115 C 15 px Val( 2p) 0.98930 -0.10037 116 C 15 px Ryd( 3p) 0.00227 0.80907 117 C 15 py Val( 2p) 0.98962 -0.10953 118 C 15 py Ryd( 3p) 0.00250 0.81425 119 C 15 pz Val( 2p) 0.53822 -0.15667 120 C 15 pz Ryd( 3p) 0.00126 0.66161 121 C 15 dxy Ryd( 3d) 0.00102 2.20472 122 C 15 dxz Ryd( 3d) 0.00073 1.96960 123 C 15 dyz Ryd( 3d) 0.00066 1.97931 124 C 15 dx2y2 Ryd( 3d) 0.00104 2.18598 125 C 15 dz2 Ryd( 3d) 0.00062 1.98731 126 C 16 s Cor( 1s) 1.99999 -10.23435 127 C 16 s Val( 2s) 1.12369 -0.24674 128 C 16 s Ryd( 3s) 0.00041 1.24644 129 C 16 s Ryd( 4s) 0.00003 4.19998 130 C 16 px Val( 2p) 1.19823 -0.13125 131 C 16 px Ryd( 3p) 0.00285 0.59573 132 C 16 py Val( 2p) 1.17864 -0.12952 133 C 16 py Ryd( 3p) 0.00247 0.57165 134 C 16 pz Val( 2p) 1.25623 -0.15398 135 C 16 pz Ryd( 3p) 0.00090 0.60718 136 C 16 dxy Ryd( 3d) 0.00133 2.14620 137 C 16 dxz Ryd( 3d) 0.00080 2.00949 138 C 16 dyz Ryd( 3d) 0.00026 1.79557 139 C 16 dx2y2 Ryd( 3d) 0.00055 2.00216 140 C 16 dz2 Ryd( 3d) 0.00142 2.08493 141 H 17 s Val( 1s) 0.70949 0.08991 142 H 17 s Ryd( 2s) 0.00057 0.63610 143 H 18 s Val( 1s) 0.65881 0.06084 144 H 18 s Ryd( 2s) 0.00037 0.64943 145 H 19 s Val( 1s) 0.69532 0.08152 146 H 19 s Ryd( 2s) 0.00051 0.64976 147 C 20 s Cor( 1s) 1.99999 -10.23417 148 C 20 s Val( 2s) 1.12346 -0.24665 149 C 20 s Ryd( 3s) 0.00041 1.25235 150 C 20 s Ryd( 4s) 0.00003 4.19715 151 C 20 px Val( 2p) 1.28154 -0.14610 152 C 20 px Ryd( 3p) 0.00334 0.65981 153 C 20 py Val( 2p) 1.13801 -0.12136 154 C 20 py Ryd( 3p) 0.00206 0.55325 155 C 20 pz Val( 2p) 1.22132 -0.14848 156 C 20 pz Ryd( 3p) 0.00052 0.57613 157 C 20 dxy Ryd( 3d) 0.00104 2.11365 158 C 20 dxz Ryd( 3d) 0.00053 1.89700 159 C 20 dyz Ryd( 3d) 0.00075 1.92757 160 C 20 dx2y2 Ryd( 3d) 0.00100 2.01547 161 C 20 dz2 Ryd( 3d) 0.00100 2.08594 162 H 21 s Val( 1s) 0.67998 0.07777 163 H 21 s Ryd( 2s) 0.00046 0.64388 164 H 22 s Val( 1s) 0.66738 0.06650 165 H 22 s Ryd( 2s) 0.00042 0.65145 166 H 23 s Val( 1s) 0.71522 0.09012 167 H 23 s Ryd( 2s) 0.00059 0.65119 168 H 24 s Val( 1s) 0.71215 0.09019 169 H 24 s Ryd( 2s) 0.00104 0.69586 170 H 25 s Val( 1s) 0.68705 0.07999 171 H 25 s Ryd( 2s) 0.00175 0.68726 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.54954 1.99999 4.53459 0.01495 6.54954 C 2 -0.45408 1.99999 4.44000 0.01408 6.45408 C 3 0.01382 1.99999 3.96390 0.02229 5.98618 C 4 -0.70461 1.99999 4.69262 0.01199 6.70461 H 5 0.25984 0.00000 0.73933 0.00082 0.74016 H 6 0.25636 0.00000 0.74284 0.00081 0.74364 H 7 0.25138 0.00000 0.74785 0.00077 0.74862 C 8 -0.69449 1.99999 4.68247 0.01203 6.69449 H 9 0.25854 0.00000 0.74063 0.00083 0.74146 H 10 0.25385 0.00000 0.74531 0.00084 0.74615 H 11 0.25511 0.00000 0.74410 0.00079 0.74489 Cl 12 -0.12797 9.99997 7.11462 0.01338 17.12797 H 13 0.27176 0.00000 0.72677 0.00147 0.72824 H 14 0.27829 0.00000 0.72042 0.00129 0.72171 C 15 0.50565 2.00000 3.48358 0.01078 5.49435 C 16 -0.76782 1.99999 4.75680 0.01102 6.76782 H 17 0.28994 0.00000 0.70949 0.00057 0.71006 H 18 0.34082 0.00000 0.65881 0.00037 0.65918 H 19 0.30418 0.00000 0.69532 0.00051 0.69582 C 20 -0.77499 1.99999 4.76432 0.01067 6.77499 H 21 0.31955 0.00000 0.67998 0.00046 0.68045 H 22 0.33220 0.00000 0.66738 0.00042 0.66780 H 23 0.28419 0.00000 0.71522 0.00059 0.71581 H 24 0.28681 0.00000 0.71215 0.00104 0.71319 H 25 0.31120 0.00000 0.68705 0.00175 0.68880 ==================================================================== * Total * 1.00000 25.99993 53.86555 0.13452 80.00000 Natural Population --------------------------------------------------------- Core 25.99993 ( 99.9997% of 26) Valence 53.86555 ( 99.7510% of 54) Natural Minimal Basis 79.86548 ( 99.8318% of 80) Natural Rydberg Basis 0.13452 ( 0.1682% of 80) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.05)2p( 3.48)3p( 0.01) C 2 [core]2s( 1.05)2p( 3.39)3p( 0.01) C 3 [core]2s( 0.98)2p( 2.98)3p( 0.02)3d( 0.01) C 4 [core]2s( 1.10)2p( 3.59)3p( 0.01) H 5 1s( 0.74) H 6 1s( 0.74) H 7 1s( 0.75) C 8 [core]2s( 1.11)2p( 3.58)3p( 0.01) H 9 1s( 0.74) H 10 1s( 0.75) H 11 1s( 0.74) Cl 12 [core]3s( 1.87)3p( 5.24)3d( 0.01) H 13 1s( 0.73) H 14 1s( 0.72) C 15 [core]2s( 0.97)2p( 2.52)3p( 0.01) C 16 [core]2s( 1.12)2p( 3.63)3p( 0.01) H 17 1s( 0.71) H 18 1s( 0.66) H 19 1s( 0.70) C 20 [core]2s( 1.12)2p( 3.64)3p( 0.01) H 21 1s( 0.68) H 22 1s( 0.67) H 23 1s( 0.72) H 24 1s( 0.71) H 25 1s( 0.69) 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 78.52691 1.47309 13 23 0 4 1 2 2 2 1.89 79.18188 0.81812 13 24 0 3 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 25.99993 (100.000% of 26) Valence Lewis 53.18195 ( 98.485% of 54) ================== ============================= Total Lewis 79.18188 ( 98.977% of 80) ----------------------------------------------------- Valence non-Lewis 0.73323 ( 0.917% of 80) Rydberg non-Lewis 0.08489 ( 0.106% of 80) ================== ============================= Total non-Lewis 0.81812 ( 1.023% of 80) ------------------------------------------------------- (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. (1.99999) CR ( 1) C 4 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. (2.00000) CR ( 1)Cl 12 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99999) CR ( 2)Cl 12 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99999) CR ( 3)Cl 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99999) CR ( 4)Cl 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99999) CR ( 5)Cl 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1) C 15 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 12. (1.99999) CR ( 1) C 16 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99999) CR ( 1) C 20 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 14. (1.99479) LP ( 1)Cl 12 s( 84.73%)p 0.18( 15.27%)d 0.00( 0.01%) 0.0000 0.0000 0.9204 0.0082 0.0001 0.0000 0.1400 -0.0020 0.0000 0.3308 -0.0093 0.0000 -0.1535 0.0047 -0.0033 0.0016 0.0046 0.0046 0.0017 15. (1.97870) LP ( 2)Cl 12 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0031 0.0003 0.0000 0.0000 -0.1997 -0.0026 0.0000 0.4736 0.0057 0.0000 0.8576 0.0104 0.0002 -0.0042 -0.0053 0.0047 0.0065 16. (1.96810) LP ( 3)Cl 12 s( 0.18%)p99.99( 99.81%)d 0.07( 0.01%) 0.0000 0.0000 0.0420 0.0026 -0.0001 0.0000 -0.9424 -0.0120 0.0000 0.1435 0.0005 0.0000 -0.2988 -0.0035 0.0087 -0.0026 0.0035 0.0050 -0.0023 17. (1.91238) BD ( 1) C 1- C 2 ( 52.45%) 0.7243* C 1 s( 24.98%)p 3.00( 74.97%)d 0.00( 0.05%) 0.0000 0.4998 -0.0029 -0.0015 0.5533 0.0016 -0.0863 -0.0076 0.6604 0.0009 0.0009 0.0122 -0.0025 0.0045 0.0167 ( 47.55%) 0.6895* C 2 s( 24.28%)p 3.12( 75.66%)d 0.00( 0.06%) 0.0000 0.4926 -0.0118 -0.0018 -0.5446 0.0020 0.0825 0.0008 -0.6732 -0.0024 -0.0023 0.0200 -0.0032 0.0089 0.0097 18. (1.98259) BD ( 1) C 1- C 15 ( 49.02%) 0.7002* C 1 s( 27.67%)p 2.61( 72.25%)d 0.00( 0.08%) 0.0000 0.5258 -0.0154 -0.0021 -0.7936 -0.0183 0.1127 0.0013 0.2821 -0.0090 -0.0067 -0.0168 0.0018 0.0207 -0.0069 ( 50.98%) 0.7140* C 15 s( 33.75%)p 1.96( 66.19%)d 0.00( 0.06%) 0.0000 0.5809 0.0046 0.0012 0.7478 -0.0150 -0.1112 0.0020 -0.3000 -0.0087 -0.0055 -0.0132 0.0035 0.0167 -0.0080 19. (1.97702) BD ( 1) C 1- H 24 ( 64.36%) 0.8023* C 1 s( 24.70%)p 3.04( 75.22%)d 0.00( 0.08%) 0.0000 0.4970 0.0059 0.0014 0.0487 0.0059 -0.7008 0.0207 -0.5080 -0.0114 0.0003 0.0015 0.0233 -0.0157 -0.0033 ( 35.64%) 0.5970* H 24 s(100.00%) 1.0000 0.0020 20. (1.94322) BD ( 1) C 1- H 25 ( 65.20%) 0.8075* C 1 s( 22.64%)p 3.41( 77.28%)d 0.00( 0.08%) 0.0000 0.4757 0.0086 0.0016 0.2453 -0.0016 0.6977 -0.0216 -0.4743 -0.0190 0.0077 -0.0024 -0.0213 -0.0159 -0.0081 ( 34.80%) 0.5899* H 25 s(100.00%) 1.0000 0.0043 21. (1.97105) BD ( 1) C 2- C 3 ( 49.80%) 0.7057* C 2 s( 28.16%)p 2.55( 71.78%)d 0.00( 0.06%) 0.0000 0.5306 -0.0090 -0.0027 0.8040 -0.0003 -0.0288 0.0063 -0.2657 0.0036 -0.0014 -0.0131 0.0005 0.0183 -0.0074 ( 50.20%) 0.7085* C 3 s( 27.98%)p 2.57( 71.96%)d 0.00( 0.06%) 0.0000 0.5289 -0.0075 -0.0003 -0.8253 -0.0056 0.0757 0.0046 0.1806 0.0082 -0.0046 -0.0087 0.0016 0.0200 -0.0098 22. (1.98279) BD ( 1) C 2- H 13 ( 63.69%) 0.7981* C 2 s( 24.07%)p 3.15( 75.84%)d 0.00( 0.09%) 0.0000 0.4906 0.0064 0.0017 -0.1212 -0.0020 0.6731 -0.0136 0.5389 0.0092 -0.0054 -0.0038 0.0248 -0.0150 0.0012 ( 36.31%) 0.6026* H 13 s(100.00%) 1.0000 0.0021 23. (1.97105) BD ( 1) C 2- H 14 ( 63.88%) 0.7993* C 2 s( 23.51%)p 3.25( 76.40%)d 0.00( 0.09%) 0.0000 0.4848 0.0078 0.0019 -0.2040 -0.0048 -0.7334 0.0099 0.4293 0.0131 0.0093 -0.0050 -0.0214 -0.0173 -0.0059 ( 36.12%) 0.6010* H 14 s(100.00%) 1.0000 0.0026 24. (1.98457) BD ( 1) C 3- C 4 ( 52.30%) 0.7232* C 3 s( 29.43%)p 2.40( 70.52%)d 0.00( 0.05%) 0.0000 0.5425 -0.0073 -0.0003 0.1665 0.0094 -0.5805 -0.0047 -0.5833 -0.0110 -0.0053 -0.0047 0.0191 -0.0078 0.0053 ( 47.70%) 0.6907* C 4 s( 28.09%)p 2.56( 71.84%)d 0.00( 0.07%) 0.0000 0.5299 -0.0097 -0.0041 -0.1728 0.0038 0.6238 0.0125 0.5470 0.0000 -0.0068 -0.0065 0.0219 -0.0111 0.0033 25. (1.97617) BD ( 1) C 3- C 8 ( 52.58%) 0.7251* C 3 s( 28.86%)p 2.46( 71.09%)d 0.00( 0.05%) 0.0000 0.5372 -0.0062 -0.0006 0.4899 0.0105 -0.0454 0.0051 0.6846 0.0019 -0.0013 0.0175 -0.0009 0.0069 0.0123 ( 47.42%) 0.6886* C 8 s( 28.00%)p 2.57( 71.93%)d 0.00( 0.07%) 0.0000 0.5290 -0.0102 -0.0040 -0.4730 0.0013 0.0926 0.0085 -0.6977 -0.0096 -0.0024 0.0210 -0.0039 0.0073 0.0134 26. (1.97910) BD ( 1) C 3-Cl 12 ( 41.72%) 0.6459* C 3 s( 13.82%)p 6.22( 85.99%)d 0.01( 0.19%) 0.0000 0.3705 0.0314 0.0019 0.2239 -0.0008 0.8074 -0.0249 -0.3963 0.0120 0.0152 -0.0075 -0.0282 -0.0267 -0.0105 ( 58.28%) 0.7634*Cl 12 s( 15.20%)p 5.56( 84.45%)d 0.02( 0.35%) 0.0000 0.0000 0.3882 -0.0359 -0.0003 0.0000 -0.2277 0.0078 0.0000 -0.8004 0.0360 0.0000 0.3876 -0.0184 0.0229 -0.0109 -0.0378 -0.0353 -0.0142 27. (1.98703) BD ( 1) C 4- H 5 ( 62.96%) 0.7935* C 4 s( 24.09%)p 3.15( 75.83%)d 0.00( 0.09%) 0.0000 0.4908 0.0008 0.0010 0.8539 -0.0087 -0.0342 -0.0131 -0.1659 -0.0132 0.0003 -0.0074 0.0006 0.0246 -0.0139 ( 37.04%) 0.6086* H 5 s(100.00%) 1.0000 0.0007 28. (1.97578) BD ( 1) C 4- H 6 ( 62.68%) 0.7917* C 4 s( 23.51%)p 3.25( 76.40%)d 0.00( 0.09%) 0.0000 0.4848 0.0040 0.0013 -0.2450 0.0080 -0.7702 -0.0106 0.3321 -0.0174 0.0134 -0.0079 -0.0190 -0.0165 -0.0056 ( 37.32%) 0.6109* H 6 s(100.00%) 1.0000 0.0010 29. (1.98767) BD ( 1) C 4- H 7 ( 62.55%) 0.7909* C 4 s( 24.26%)p 3.12( 75.65%)d 0.00( 0.09%) 0.0000 0.4926 0.0013 0.0010 -0.4237 0.0146 0.1219 -0.0160 -0.7494 -0.0064 -0.0052 0.0223 -0.0074 0.0054 0.0163 ( 37.45%) 0.6120* H 7 s(100.00%) 1.0000 0.0005 30. (1.98576) BD ( 1) C 8- H 9 ( 62.87%) 0.7929* C 8 s( 24.07%)p 3.15( 75.84%)d 0.00( 0.09%) 0.0000 0.4906 0.0009 0.0010 0.8468 -0.0002 0.0054 0.0004 -0.2021 0.0206 -0.0001 -0.0141 -0.0005 0.0235 -0.0104 ( 37.13%) 0.6094* H 9 s(100.00%) 1.0000 0.0007 31. (1.98894) BD ( 1) C 8- H 10 ( 62.70%) 0.7918* C 8 s( 24.27%)p 3.12( 75.64%)d 0.00( 0.09%) 0.0000 0.4926 0.0015 0.0010 -0.1550 0.0172 0.6438 -0.0092 0.5634 0.0092 -0.0092 -0.0066 0.0236 -0.0134 0.0023 ( 37.30%) 0.6107* H 10 s(100.00%) 1.0000 0.0007 32. (1.97672) BD ( 1) C 8- H 11 ( 62.64%) 0.7914* C 8 s( 23.62%)p 3.23( 76.29%)d 0.00( 0.09%) 0.0000 0.4859 0.0040 0.0013 -0.1834 0.0157 -0.7587 0.0041 0.3914 0.0154 0.0126 -0.0043 -0.0181 -0.0184 -0.0080 ( 37.36%) 0.6113* H 11 s(100.00%) 1.0000 0.0011 33. (1.98749) BD ( 1) C 15- C 16 ( 51.39%) 0.7169* C 15 s( 33.15%)p 2.02( 66.80%)d 0.00( 0.06%) 0.0000 0.5757 -0.0034 -0.0009 -0.5481 0.0006 -0.6057 0.0015 -0.0271 0.0024 0.0199 0.0001 0.0017 -0.0015 -0.0124 ( 48.61%) 0.6972* C 16 s( 28.49%)p 2.51( 71.43%)d 0.00( 0.09%) 0.0000 0.5335 -0.0152 -0.0017 0.5722 0.0116 0.6135 0.0133 0.1005 0.0089 0.0256 0.0029 0.0009 -0.0023 -0.0134 34. (1.98750) BD ( 1) C 15- C 20 ( 51.38%) 0.7168* C 15 s( 33.04%)p 2.03( 66.91%)d 0.00( 0.06%) 0.0000 0.5748 -0.0021 -0.0004 -0.2068 -0.0048 0.7187 -0.0013 0.3314 -0.0024 -0.0081 -0.0040 0.0153 -0.0139 -0.0068 ( 48.62%) 0.6973* C 20 s( 28.40%)p 2.52( 71.52%)d 0.00( 0.09%) 0.0000 0.5327 -0.0150 0.0017 0.2354 0.0061 -0.7226 -0.0128 -0.3705 -0.0139 -0.0120 -0.0043 0.0176 -0.0185 -0.0062 35. (1.98193) BD ( 1) C 16- H 17 ( 64.39%) 0.8024* C 16 s( 25.91%)p 2.86( 74.01%)d 0.00( 0.08%) 0.0000 0.5091 0.0008 0.0006 -0.6747 0.0015 0.1019 -0.0230 0.5233 -0.0071 -0.0069 -0.0213 0.0085 0.0140 0.0009 ( 35.61%) 0.5968* H 17 s(100.00%) 1.0000 0.0009 36. (1.89813) BD ( 1) C 16- H 18 ( 65.41%) 0.8088* C 16 s( 21.17%)p 3.72( 78.74%)d 0.00( 0.10%) 0.0000 0.4600 0.0086 0.0004 -0.2983 -0.0152 0.0163 -0.0134 -0.8353 0.0068 -0.0005 0.0086 -0.0102 -0.0022 0.0278 ( 34.59%) 0.5881* H 18 s(100.00%) 1.0000 0.0000 37. (1.95888) BD ( 1) C 16- H 19 ( 64.68%) 0.8042* C 16 s( 24.43%)p 3.09( 75.49%)d 0.00( 0.08%) 0.0000 0.4942 0.0031 0.0005 0.3555 -0.0243 -0.7816 -0.0029 0.1301 0.0069 -0.0213 0.0057 -0.0013 -0.0104 -0.0145 ( 35.32%) 0.5943* H 19 s(100.00%) 1.0000 0.0008 38. (1.94135) BD ( 1) C 20- H 21 ( 65.13%) 0.8070* C 20 s( 23.38%)p 3.27( 76.54%)d 0.00( 0.08%) 0.0000 0.4835 0.0041 -0.0006 -0.7682 0.0120 0.2691 0.0203 -0.3197 0.0070 -0.0078 0.0172 0.0004 0.0211 -0.0051 ( 34.87%) 0.5905* H 21 s(100.00%) 1.0000 0.0005 39. (1.91549) BD ( 1) C 20- H 22 ( 65.31%) 0.8081* C 20 s( 21.96%)p 3.55( 77.95%)d 0.00( 0.09%) 0.0000 0.4685 0.0077 -0.0004 -0.1124 0.0003 -0.1357 0.0227 0.8649 0.0021 -0.0010 -0.0066 -0.0179 -0.0033 0.0229 ( 34.69%) 0.5890* H 22 s(100.00%) 1.0000 0.0004 40. (1.98776) BD ( 1) C 20- H 23 ( 64.21%) 0.8013* C 20 s( 26.27%)p 2.80( 73.66%)d 0.00( 0.08%) 0.0000 0.5125 0.0005 -0.0005 0.5832 -0.0203 0.6205 0.0098 -0.1045 0.0078 0.0233 -0.0065 -0.0030 0.0022 -0.0130 ( 35.79%) 0.5983* H 23 s(100.00%) 1.0000 0.0010 ---------------- non-Lewis ---------------------------------------------------- 41. (0.40889) LV ( 1) C 15 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 -0.0004 0.0005 0.0000 0.3114 0.0103 -0.3219 -0.0141 0.8935 0.0275 0.0000 -0.0010 -0.0009 0.0003 -0.0001 42. (0.01275) BD*( 1) C 1- C 2 ( 47.55%) 0.6895* C 1 s( 24.98%)p 3.00( 74.97%)d 0.00( 0.05%) 0.0000 -0.4998 0.0029 0.0015 -0.5533 -0.0016 0.0863 0.0076 -0.6604 -0.0009 -0.0009 -0.0122 0.0025 -0.0045 -0.0167 ( 52.45%) -0.7243* C 2 s( 24.28%)p 3.12( 75.66%)d 0.00( 0.06%) 0.0000 -0.4926 0.0118 0.0018 0.5446 -0.0020 -0.0825 -0.0008 0.6732 0.0024 0.0023 -0.0200 0.0032 -0.0089 -0.0097 43. (0.01901) BD*( 1) C 1- C 15 ( 50.98%) 0.7140* C 1 s( 27.67%)p 2.61( 72.25%)d 0.00( 0.08%) 0.0000 -0.5258 0.0154 0.0021 0.7936 0.0183 -0.1127 -0.0013 -0.2821 0.0090 0.0067 0.0168 -0.0018 -0.0207 0.0069 ( 49.02%) -0.7002* C 15 s( 33.75%)p 1.96( 66.19%)d 0.00( 0.06%) 0.0000 -0.5809 -0.0046 -0.0012 -0.7478 0.0150 0.1112 -0.0020 0.3000 0.0087 0.0055 0.0132 -0.0035 -0.0167 0.0080 44. (0.01173) BD*( 1) C 1- H 24 ( 35.64%) 0.5970* C 1 s( 24.70%)p 3.04( 75.22%)d 0.00( 0.08%) 0.0000 -0.4970 -0.0059 -0.0014 -0.0487 -0.0059 0.7008 -0.0207 0.5080 0.0114 -0.0003 -0.0015 -0.0233 0.0157 0.0033 ( 64.36%) -0.8023* H 24 s(100.00%) -1.0000 -0.0020 45. (0.01666) BD*( 1) C 1- H 25 ( 34.80%) 0.5899* C 1 s( 22.64%)p 3.41( 77.28%)d 0.00( 0.08%) 0.0000 -0.4757 -0.0086 -0.0016 -0.2453 0.0016 -0.6977 0.0216 0.4743 0.0190 -0.0077 0.0024 0.0213 0.0159 0.0081 ( 65.20%) -0.8075* H 25 s(100.00%) -1.0000 -0.0043 46. (0.03211) BD*( 1) C 2- C 3 ( 50.20%) 0.7085* C 2 s( 28.16%)p 2.55( 71.78%)d 0.00( 0.06%) 0.0000 0.5306 -0.0090 -0.0027 0.8040 -0.0003 -0.0288 0.0063 -0.2657 0.0036 -0.0014 -0.0131 0.0005 0.0183 -0.0074 ( 49.80%) -0.7057* C 3 s( 27.98%)p 2.57( 71.96%)d 0.00( 0.06%) 0.0000 0.5289 -0.0075 -0.0003 -0.8253 -0.0056 0.0757 0.0046 0.1806 0.0082 -0.0046 -0.0087 0.0016 0.0200 -0.0098 47. (0.01072) BD*( 1) C 2- H 13 ( 36.31%) 0.6026* C 2 s( 24.07%)p 3.15( 75.84%)d 0.00( 0.09%) 0.0000 -0.4906 -0.0064 -0.0017 0.1212 0.0020 -0.6731 0.0136 -0.5389 -0.0092 0.0054 0.0038 -0.0248 0.0150 -0.0012 ( 63.69%) -0.7981* H 13 s(100.00%) -1.0000 -0.0021 48. (0.01330) BD*( 1) C 2- H 14 ( 36.12%) 0.6010* C 2 s( 23.51%)p 3.25( 76.40%)d 0.00( 0.09%) 0.0000 -0.4848 -0.0078 -0.0019 0.2040 0.0048 0.7334 -0.0099 -0.4293 -0.0131 -0.0093 0.0050 0.0214 0.0173 0.0059 ( 63.88%) -0.7993* H 14 s(100.00%) -1.0000 -0.0026 49. (0.02273) BD*( 1) C 3- C 4 ( 47.70%) 0.6907* C 3 s( 29.43%)p 2.40( 70.52%)d 0.00( 0.05%) 0.0000 -0.5425 0.0073 0.0003 -0.1665 -0.0094 0.5805 0.0047 0.5833 0.0110 0.0053 0.0047 -0.0191 0.0078 -0.0053 ( 52.30%) -0.7232* C 4 s( 28.09%)p 2.56( 71.84%)d 0.00( 0.07%) 0.0000 -0.5299 0.0097 0.0041 0.1728 -0.0038 -0.6238 -0.0125 -0.5470 0.0000 0.0068 0.0065 -0.0219 0.0111 -0.0033 50. (0.01986) BD*( 1) C 3- C 8 ( 47.42%) 0.6886* C 3 s( 28.86%)p 2.46( 71.09%)d 0.00( 0.05%) 0.0000 -0.5372 0.0062 0.0006 -0.4899 -0.0105 0.0454 -0.0051 -0.6846 -0.0019 0.0013 -0.0175 0.0009 -0.0069 -0.0123 ( 52.58%) -0.7251* C 8 s( 28.00%)p 2.57( 71.93%)d 0.00( 0.07%) 0.0000 -0.5290 0.0102 0.0040 0.4730 -0.0013 -0.0926 -0.0085 0.6977 0.0096 0.0024 -0.0210 0.0039 -0.0073 -0.0134 51. (0.06726) BD*( 1) C 3-Cl 12 ( 58.28%) 0.7634* C 3 s( 13.82%)p 6.22( 85.99%)d 0.01( 0.19%) 0.0000 0.3705 0.0314 0.0019 0.2239 -0.0008 0.8074 -0.0249 -0.3963 0.0120 0.0152 -0.0075 -0.0282 -0.0267 -0.0105 ( 41.72%) -0.6459*Cl 12 s( 15.20%)p 5.56( 84.45%)d 0.02( 0.35%) 0.0000 0.0000 0.3882 -0.0359 -0.0003 0.0000 -0.2277 0.0078 0.0000 -0.8004 0.0360 0.0000 0.3876 -0.0184 0.0229 -0.0109 -0.0378 -0.0353 -0.0142 52. (0.00531) BD*( 1) C 4- H 5 ( 37.04%) 0.6086* C 4 s( 24.09%)p 3.15( 75.83%)d 0.00( 0.09%) 0.0000 -0.4908 -0.0008 -0.0010 -0.8539 0.0087 0.0342 0.0131 0.1659 0.0132 -0.0003 0.0074 -0.0006 -0.0246 0.0139 ( 62.96%) -0.7935* H 5 s(100.00%) -1.0000 -0.0007 53. (0.00860) BD*( 1) C 4- H 6 ( 37.32%) 0.6109* C 4 s( 23.51%)p 3.25( 76.40%)d 0.00( 0.09%) 0.0000 -0.4848 -0.0040 -0.0013 0.2450 -0.0080 0.7702 0.0106 -0.3321 0.0174 -0.0134 0.0079 0.0190 0.0165 0.0056 ( 62.68%) -0.7917* H 6 s(100.00%) -1.0000 -0.0010 54. (0.00559) BD*( 1) C 4- H 7 ( 37.45%) 0.6120* C 4 s( 24.26%)p 3.12( 75.65%)d 0.00( 0.09%) 0.0000 -0.4926 -0.0013 -0.0010 0.4237 -0.0146 -0.1219 0.0160 0.7494 0.0064 0.0052 -0.0223 0.0074 -0.0054 -0.0163 ( 62.55%) -0.7909* H 7 s(100.00%) -1.0000 -0.0005 55. (0.00512) BD*( 1) C 8- H 9 ( 37.13%) 0.6094* C 8 s( 24.07%)p 3.15( 75.84%)d 0.00( 0.09%) 0.0000 -0.4906 -0.0009 -0.0010 -0.8468 0.0002 -0.0054 -0.0004 0.2021 -0.0206 0.0001 0.0141 0.0005 -0.0235 0.0104 ( 62.87%) -0.7929* H 9 s(100.00%) -1.0000 -0.0007 56. (0.00548) BD*( 1) C 8- H 10 ( 37.30%) 0.6107* C 8 s( 24.27%)p 3.12( 75.64%)d 0.00( 0.09%) 0.0000 -0.4926 -0.0015 -0.0010 0.1550 -0.0172 -0.6438 0.0092 -0.5634 -0.0092 0.0092 0.0066 -0.0236 0.0134 -0.0023 ( 62.70%) -0.7918* H 10 s(100.00%) -1.0000 -0.0007 57. (0.00878) BD*( 1) C 8- H 11 ( 37.36%) 0.6113* C 8 s( 23.62%)p 3.23( 76.29%)d 0.00( 0.09%) 0.0000 -0.4859 -0.0040 -0.0013 0.1834 -0.0157 0.7587 -0.0041 -0.3914 -0.0154 -0.0126 0.0043 0.0181 0.0184 0.0080 ( 62.64%) -0.7914* H 11 s(100.00%) -1.0000 -0.0011 58. (0.01461) BD*( 1) C 15- C 16 ( 48.61%) 0.6972* C 15 s( 33.15%)p 2.02( 66.80%)d 0.00( 0.06%) 0.0000 0.5757 -0.0034 -0.0009 -0.5481 0.0006 -0.6057 0.0015 -0.0271 0.0024 0.0199 0.0001 0.0017 -0.0015 -0.0124 ( 51.39%) -0.7169* C 16 s( 28.49%)p 2.51( 71.43%)d 0.00( 0.09%) 0.0000 0.5335 -0.0152 -0.0017 0.5722 0.0116 0.6135 0.0133 0.1005 0.0089 0.0256 0.0029 0.0009 -0.0023 -0.0134 59. (0.01528) BD*( 1) C 15- C 20 ( 48.62%) 0.6973* C 15 s( 33.04%)p 2.03( 66.91%)d 0.00( 0.06%) 0.0000 0.5748 -0.0021 -0.0004 -0.2068 -0.0048 0.7187 -0.0013 0.3314 -0.0024 -0.0081 -0.0040 0.0153 -0.0139 -0.0068 ( 51.38%) -0.7168* C 20 s( 28.40%)p 2.52( 71.52%)d 0.00( 0.09%) 0.0000 0.5327 -0.0150 0.0017 0.2354 0.0061 -0.7226 -0.0128 -0.3705 -0.0139 -0.0120 -0.0043 0.0176 -0.0185 -0.0062 60. (0.00564) BD*( 1) C 16- H 17 ( 35.61%) 0.5968* C 16 s( 25.91%)p 2.86( 74.01%)d 0.00( 0.08%) 0.0000 -0.5091 -0.0008 -0.0006 0.6747 -0.0015 -0.1019 0.0230 -0.5233 0.0071 0.0069 0.0213 -0.0085 -0.0140 -0.0009 ( 64.39%) -0.8024* H 17 s(100.00%) -1.0000 -0.0009 61. (0.00358) BD*( 1) C 16- H 18 ( 34.59%) 0.5881* C 16 s( 21.17%)p 3.72( 78.74%)d 0.00( 0.10%) 0.0000 -0.4600 -0.0086 -0.0004 0.2983 0.0152 -0.0163 0.0134 0.8353 -0.0068 0.0005 -0.0086 0.0102 0.0022 -0.0278 ( 65.41%) -0.8088* H 18 s(100.00%) -1.0000 0.0000 62. (0.00533) BD*( 1) C 16- H 19 ( 35.32%) 0.5943* C 16 s( 24.43%)p 3.09( 75.49%)d 0.00( 0.08%) 0.0000 -0.4942 -0.0031 -0.0005 -0.3555 0.0243 0.7816 0.0029 -0.1301 -0.0069 0.0213 -0.0057 0.0013 0.0104 0.0145 ( 64.68%) -0.8042* H 19 s(100.00%) -1.0000 -0.0008 63. (0.00465) BD*( 1) C 20- H 21 ( 34.87%) 0.5905* C 20 s( 23.38%)p 3.27( 76.54%)d 0.00( 0.08%) 0.0000 -0.4835 -0.0041 0.0006 0.7682 -0.0120 -0.2691 -0.0203 0.3197 -0.0070 0.0078 -0.0172 -0.0004 -0.0211 0.0051 ( 65.13%) -0.8070* H 21 s(100.00%) -1.0000 -0.0005 64. (0.00437) BD*( 1) C 20- H 22 ( 34.69%) 0.5890* C 20 s( 21.96%)p 3.55( 77.95%)d 0.00( 0.09%) 0.0000 -0.4685 -0.0077 0.0004 0.1124 -0.0003 0.1357 -0.0227 -0.8649 -0.0021 0.0010 0.0066 0.0179 0.0033 -0.0229 ( 65.31%) -0.8081* H 22 s(100.00%) -1.0000 -0.0004 65. (0.00586) BD*( 1) C 20- H 23 ( 35.79%) 0.5983* C 20 s( 26.27%)p 2.80( 73.66%)d 0.00( 0.08%) 0.0000 -0.5125 -0.0005 0.0005 -0.5832 0.0203 -0.6205 -0.0098 0.1045 -0.0078 -0.0233 0.0065 0.0030 -0.0022 0.0130 ( 64.21%) -0.8013* H 23 s(100.00%) -1.0000 -0.0010 66. (0.00591) RY ( 1) C 1 s( 0.05%)p99.99( 95.74%)d82.92( 4.20%) 0.0000 0.0076 0.0212 -0.0007 0.0048 0.3191 0.0358 0.9124 0.0053 0.1479 -0.0785 -0.0057 0.1883 -0.0180 0.0096 67. (0.00243) RY ( 2) C 1 s( 8.74%)p 9.70( 84.72%)d 0.75( 6.54%) 0.0000 0.0002 0.2943 -0.0276 0.0063 -0.8524 0.0044 0.2404 -0.0018 0.2505 0.0569 -0.0359 0.0469 -0.1604 0.1816 68. (0.00041) RY ( 3) C 1 s( 33.63%)p 1.03( 34.73%)d 0.94( 31.64%) 0.0000 0.0110 0.5709 -0.1013 -0.0165 0.3431 -0.0082 -0.1727 0.0045 0.4466 -0.2483 -0.2817 -0.3016 -0.2220 0.1875 69. (0.00019) RY ( 4) C 1 s( 21.76%)p 0.25( 5.49%)d 3.34( 72.74%) 0.0000 -0.0012 0.4572 -0.0928 -0.0082 0.1749 0.0090 -0.0859 0.0071 -0.1296 0.6789 -0.0926 0.4563 0.1623 0.1528 70. (0.00014) RY ( 5) C 1 s( 17.11%)p 0.26( 4.52%)d 4.58( 78.38%) 0.0000 -0.0055 -0.2449 0.3332 -0.0155 0.0940 0.0028 -0.0106 0.0148 -0.1891 0.1843 -0.1502 0.0490 -0.7510 0.4010 71. (0.00009) RY ( 6) C 1 s( 25.30%)p 2.42( 61.34%)d 0.53( 13.36%) 72. (0.00005) RY ( 7) C 1 s( 1.88%)p 3.12( 5.88%)d48.95( 92.23%) 73. (0.00003) RY ( 8) C 1 s( 0.08%)p52.77( 3.98%)d99.99( 95.95%) 74. (0.00002) RY ( 9) C 1 s( 4.41%)p 0.40( 1.75%)d21.26( 93.84%) 75. (0.00001) RY (10) C 1 s( 87.05%)p 0.02( 2.12%)d 0.12( 10.83%) 76. (0.00451) RY ( 1) C 2 s( 0.00%)p 1.00( 95.33%)d 0.05( 4.67%) 0.0000 0.0026 0.0022 0.0040 0.0031 -0.0793 -0.0235 -0.9680 -0.0057 -0.0963 -0.0442 -0.0238 0.2090 0.0018 0.0221 77. (0.00252) RY ( 2) C 2 s( 7.79%)p10.91( 84.99%)d 0.93( 7.22%) 0.0000 0.0071 0.2788 -0.0119 -0.0038 -0.5700 0.0006 0.1361 -0.0039 -0.7117 -0.0242 -0.2564 0.0490 -0.0583 0.0059 78. (0.00165) RY ( 3) C 2 s( 17.35%)p 4.12( 71.46%)d 0.64( 11.19%) 0.0000 0.0079 0.4161 -0.0172 0.0067 0.7442 -0.0026 -0.0183 -0.0045 -0.4005 0.0275 -0.0463 -0.0137 -0.2307 0.2356 79. (0.00066) RY ( 4) C 2 s( 74.11%)p 0.31( 22.91%)d 0.04( 2.99%) 0.0000 -0.0021 0.8567 -0.0848 0.0009 -0.1791 0.0022 -0.0241 -0.0157 0.4429 -0.0091 0.0610 0.0243 0.1555 -0.0359 80. (0.00024) RY ( 5) C 2 s( 0.86%)p12.31( 10.59%)d99.99( 88.55%) 0.0000 -0.0044 -0.0033 0.0926 0.0059 -0.1617 0.0155 -0.0807 -0.0249 0.2690 0.4711 -0.3865 -0.2731 -0.6283 0.2116 81. (0.00015) RY ( 6) C 2 s( 0.36%)p 4.34( 1.56%)d99.99( 98.09%) 0.0000 -0.0016 0.0053 0.0596 0.0018 -0.0357 0.0041 -0.0484 -0.0057 0.1090 -0.8488 -0.1812 -0.3950 -0.2553 0.0797 82. (0.00009) RY ( 7) C 2 s( 6.19%)p 1.03( 6.38%)d14.12( 87.43%) 83. (0.00002) RY ( 8) C 2 s( 0.10%)p62.47( 6.02%)d99.99( 93.89%) 84. (0.00001) RY ( 9) C 2 s( 18.26%)p 0.03( 0.54%)d 4.45( 81.20%) 85. (0.00001) RY (10) C 2 s( 74.96%)p 0.01( 0.54%)d 0.33( 24.50%) 86. (0.00584) RY ( 1) C 3 s( 1.15%)p82.26( 94.66%)d 3.64( 4.19%) 0.0000 -0.0042 0.1058 -0.0170 0.0022 0.1084 -0.0209 0.0637 -0.0041 0.9645 -0.0272 -0.0706 -0.1545 0.0091 0.1105 87. (0.00542) RY ( 2) C 3 s( 4.48%)p19.96( 89.44%)d 1.36( 6.08%) 0.0000 -0.0078 0.2103 -0.0230 -0.0154 0.2381 -0.0288 -0.9143 0.0234 0.0057 0.0260 0.0155 -0.1098 -0.2007 -0.0870 88. (0.00453) RY ( 3) C 3 s( 0.96%)p96.27( 92.90%)d 6.35( 6.13%) 0.0000 0.0052 0.0978 -0.0076 0.0094 -0.9342 -0.0205 -0.2100 0.0071 0.1076 0.2220 -0.0638 -0.0524 0.0368 -0.0622 89. (0.00070) RY ( 4) C 3 s( 3.57%)p 2.49( 8.89%)d24.52( 87.54%) 0.0000 0.0024 0.1599 0.1006 -0.0146 0.0075 -0.0344 0.2701 0.0165 -0.1192 0.1714 -0.0939 -0.6358 -0.6471 -0.1193 90. (0.00054) RY ( 5) C 3 s( 0.66%)p 1.02( 0.67%)d99.99( 98.67%) 0.0000 -0.0004 0.0806 -0.0102 -0.0179 0.0243 0.0063 -0.0244 0.0017 -0.0719 0.3926 -0.0127 0.1647 -0.1957 0.8758 91. (0.00051) RY ( 6) C 3 s( 1.29%)p 2.46( 3.18%)d73.83( 95.53%) 0.0000 0.0001 0.1094 -0.0310 -0.0045 0.0086 0.0045 0.1029 0.0153 0.1445 0.1866 0.0271 0.7095 -0.5509 -0.3359 92. (0.00045) RY ( 7) C 3 s( 0.57%)p 5.70( 3.24%)d99.99( 96.19%) 0.0000 0.0015 0.0650 -0.0380 -0.0138 -0.1752 0.0048 0.0102 -0.0104 0.0357 -0.4592 0.8154 -0.0305 -0.2361 0.1719 93. (0.00041) RY ( 8) C 3 s( 0.97%)p 2.90( 2.82%)d99.16( 96.21%) 0.0000 0.0005 0.0927 -0.0334 0.0045 -0.1546 0.0078 -0.0284 0.0122 -0.0567 -0.7194 -0.5609 0.1206 -0.2548 0.2247 94. (0.00006) RY ( 9) C 3 s( 87.92%)p 0.05( 4.58%)d 0.09( 7.50%) 95. (0.00002) RY (10) C 3 s( 98.32%)p 0.00( 0.07%)d 0.02( 1.61%) 96. (0.00266) RY ( 1) C 4 s( 0.15%)p99.99( 93.61%)d41.42( 6.24%) 0.0000 -0.0017 0.0386 -0.0041 -0.0161 -0.5985 0.0046 0.3752 -0.0128 -0.6608 -0.0785 -0.1514 -0.0311 -0.0008 -0.1798 97. (0.00242) RY ( 2) C 4 s( 0.43%)p99.99( 95.96%)d 8.39( 3.61%) 0.0000 -0.0070 0.0650 -0.0055 0.0167 0.7360 0.0017 0.5067 -0.0060 -0.4011 0.0851 0.0883 -0.0052 -0.1442 -0.0156 98. (0.00075) RY ( 3) C 4 s( 69.14%)p 0.36( 24.66%)d 0.09( 6.20%) 0.0000 -0.0090 0.8297 -0.0542 -0.0033 0.0938 0.0094 -0.4075 0.0103 -0.2675 -0.1089 -0.0778 0.1903 0.0392 0.0797 99. (0.00015) RY ( 4) C 4 s( 2.21%)p14.30( 31.67%)d29.85( 66.11%) 0.0000 0.0120 0.1467 -0.0220 -0.0042 -0.0844 -0.0313 0.4958 0.0032 0.2507 -0.2636 0.0551 0.4045 0.4969 0.4220 100. (0.00008) RY ( 5) C 4 s( 27.43%)p 1.58( 43.38%)d 1.06( 29.19%) 101. (0.00002) RY ( 6) C 4 s( 0.59%)p12.16( 7.12%)d99.99( 92.30%) 102. (0.00002) RY ( 7) C 4 s( 3.15%)p 0.20( 0.62%)d30.52( 96.23%) 103. (0.00001) RY ( 8) C 4 s( 4.37%)p 0.07( 0.31%)d21.83( 95.32%) 104. (0.00000) RY ( 9) C 4 s( 12.83%)p 0.07( 0.95%)d 6.72( 86.22%) 105. (0.00000) RY (10) C 4 s( 79.75%)p 0.03( 2.00%)d 0.23( 18.25%) 106. (0.00082) RY ( 1) H 5 s(100.00%) -0.0007 1.0000 107. (0.00081) RY ( 1) H 6 s(100.00%) -0.0010 1.0000 108. (0.00077) RY ( 1) H 7 s(100.00%) -0.0005 1.0000 109. (0.00288) RY ( 1) C 8 s( 0.19%)p99.99( 93.02%)d35.32( 6.79%) 0.0000 -0.0001 0.0438 0.0000 -0.0153 -0.5695 0.0118 0.5997 0.0110 0.4957 -0.0409 0.0357 -0.1381 0.1401 -0.1619 110. (0.00236) RY ( 2) C 8 s( 0.20%)p99.99( 96.40%)d16.70( 3.39%) 0.0000 -0.0064 0.0438 -0.0085 0.0135 0.5607 0.0087 0.7623 0.0007 -0.2613 -0.0075 -0.0222 -0.1253 -0.1141 0.0684 111. (0.00070) RY ( 3) C 8 s( 72.08%)p 0.30( 21.33%)d 0.09( 6.60%) 0.0000 -0.0084 0.8467 -0.0615 -0.0071 0.2759 -0.0002 -0.0970 -0.0112 0.3572 -0.0165 0.1797 0.0875 0.1381 0.0819 112. (0.00015) RY ( 4) C 8 s( 0.31%)p77.36( 24.02%)d99.99( 75.67%) 0.0000 0.0100 0.0548 0.0021 0.0001 -0.1983 -0.0257 0.1873 0.0201 -0.4058 -0.0868 0.2090 0.6794 0.4882 0.0743 113. (0.00006) RY ( 5) C 8 s( 25.77%)p 1.99( 51.17%)d 0.89( 23.05%) 114. (0.00002) RY ( 6) C 8 s( 6.98%)p 0.38( 2.68%)d12.94( 90.34%) 115. (0.00001) RY ( 7) C 8 s( 0.27%)p22.67( 6.05%)d99.99( 93.68%) 116. (0.00001) RY ( 8) C 8 s( 2.53%)p 0.14( 0.36%)d38.44( 97.11%) 117. (0.00000) RY ( 9) C 8 s( 0.16%)p 3.02( 0.49%)d99.99( 99.34%) 118. (0.00000) RY (10) C 8 s( 91.55%)p 0.05( 4.76%)d 0.04( 3.69%) 119. (0.00083) RY ( 1) H 9 s(100.00%) -0.0007 1.0000 120. (0.00084) RY ( 1) H 10 s(100.00%) -0.0007 1.0000 121. (0.00079) RY ( 1) H 11 s(100.00%) -0.0011 1.0000 122. (0.00177) RY ( 1)Cl 12 s( 0.80%)p64.56( 51.36%)d60.15( 47.85%) 0.0000 0.0000 0.0023 0.0891 -0.0032 0.0000 -0.0029 0.0825 0.0000 -0.0104 0.1983 0.0000 0.0032 0.6836 0.1262 0.0530 0.4865 -0.1946 -0.4303 123. (0.00164) RY ( 2)Cl 12 s( 2.35%)p21.75( 51.14%)d19.78( 46.51%) 0.0000 0.0000 0.0046 0.1531 -0.0060 0.0000 -0.0061 0.5854 0.0000 -0.0199 -0.4084 0.0000 0.0101 0.0380 0.4169 -0.2879 0.0935 0.4468 0.0073 124. (0.00140) RY ( 3)Cl 12 s( 26.40%)p 1.95( 51.37%)d 0.84( 22.24%) 0.0000 0.0000 0.0138 0.5132 -0.0208 0.0000 -0.0154 -0.3831 0.0000 -0.0615 -0.5608 0.0000 0.0299 0.2178 -0.3216 0.1941 0.1606 0.1798 0.1523 125. (0.00006) RY ( 4)Cl 12 s( 0.91%)p 6.68( 6.05%)d99.99( 93.04%) 126. (0.00004) RY ( 5)Cl 12 s( 0.28%)p27.23( 7.63%)d99.99( 92.09%) 127. (0.00004) RY ( 6)Cl 12 s( 0.65%)p13.97( 9.12%)d99.99( 90.23%) 128. (0.00001) RY ( 7)Cl 12 s( 66.74%)p 0.42( 28.27%)d 0.07( 4.99%) 129. (0.00000) RY ( 8)Cl 12 s( 0.41%)p99.99( 47.28%)d99.99( 52.31%) 130. (0.00000) RY ( 9)Cl 12 s( 2.03%)p23.53( 47.89%)d24.61( 50.08%) 131. (0.00000) RY (10)Cl 12 s( 99.33%)p 0.00( 0.37%)d 0.00( 0.29%) 132. (0.00147) RY ( 1) H 13 s(100.00%) -0.0021 1.0000 133. (0.00129) RY ( 1) H 14 s(100.00%) -0.0026 1.0000 134. (0.00288) RY ( 1) C 15 s( 0.40%)p99.99( 94.52%)d12.84( 5.08%) 0.0000 -0.0038 0.0623 0.0074 -0.0065 -0.2783 -0.0076 -0.8852 -0.0022 -0.2899 -0.1624 -0.0561 0.1129 -0.0744 0.0549 135. (0.00223) RY ( 2) C 15 s( 0.33%)p99.99( 92.04%)d23.03( 7.63%) 0.0000 -0.0084 0.0566 0.0064 -0.0124 -0.8681 -0.0005 0.1669 0.0049 0.3725 -0.0675 -0.1798 -0.0075 0.1847 0.0724 136. (0.00095) RY ( 3) C 15 s( 30.23%)p 0.96( 29.01%)d 1.35( 40.76%) 0.0000 -0.0052 0.5490 0.0293 -0.0006 -0.0703 -0.0043 0.2232 0.0172 -0.4848 0.3008 -0.4827 -0.0078 -0.1752 0.2311 137. (0.00067) RY ( 4) C 15 s( 8.80%)p 0.09( 0.75%)d10.28( 90.45%) 0.0000 0.0029 0.2966 0.0028 -0.0040 0.0657 -0.0032 0.0561 0.0013 -0.0016 -0.0212 0.3807 0.6590 0.4004 0.4056 138. (0.00056) RY ( 5) C 15 s( 17.18%)p 0.22( 3.81%)d 4.60( 79.01%) 0.0000 -0.0011 0.4135 -0.0287 -0.0164 0.0860 0.0036 0.0089 0.0107 -0.1738 -0.3759 -0.0055 -0.3378 0.6168 -0.3926 139. (0.00052) RY ( 6) C 15 s( 15.42%)p 0.25( 3.89%)d 5.23( 80.68%) 0.0000 -0.0019 0.3918 -0.0275 0.0027 -0.0397 -0.0167 0.1597 -0.0069 0.1073 -0.5596 0.1702 0.2101 -0.6043 -0.2353 140. (0.00046) RY ( 7) C 15 s( 13.33%)p 0.43( 5.68%)d 6.07( 80.99%) 0.0000 -0.0023 0.3599 -0.0614 0.0116 -0.1632 0.0134 -0.1355 -0.0025 0.1072 0.6235 0.5122 -0.1218 -0.1035 -0.3650 141. (0.00013) RY ( 8) C 15 s( 15.46%)p 4.38( 67.65%)d 1.09( 16.90%) 0.0000 0.0090 0.3681 -0.1378 -0.0044 0.3426 0.0111 -0.2976 -0.0249 0.6854 0.0544 -0.3300 -0.1108 0.0011 0.2117 142. (0.00001) RY ( 9) C 15 s( 92.91%)p 0.02( 2.27%)d 0.05( 4.81%) 143. (0.00001) RY (10) C 15 s( 6.00%)p 0.08( 0.48%)d15.58( 93.52%) 144. (0.00372) RY ( 1) C 16 s( 0.13%)p99.99( 95.16%)d35.87( 4.70%) 0.0000 0.0035 0.0358 -0.0037 0.0224 0.6625 -0.0153 -0.6016 -0.0123 -0.3872 0.0381 -0.0854 -0.0526 0.1885 0.0001 145. (0.00026) RY ( 2) C 16 s( 22.49%)p 2.93( 65.97%)d 0.51( 11.54%) 0.0000 -0.0086 0.4581 -0.1224 0.0149 -0.6069 0.0190 -0.3839 0.0072 -0.3786 0.1881 -0.1179 -0.2085 -0.1090 -0.1038 146. (0.00017) RY ( 3) C 16 s( 4.60%)p14.66( 67.44%)d 6.07( 27.95%) 0.0000 -0.0102 0.2133 -0.0207 0.0077 -0.0799 0.0044 -0.5073 0.0160 0.6406 0.1283 0.4086 0.2020 0.1530 0.1788 147. (0.00007) RY ( 4) C 16 s( 41.81%)p 0.62( 25.97%)d 0.77( 32.23%) 148. (0.00002) RY ( 5) C 16 s( 1.23%)p 7.68( 9.41%)d72.90( 89.36%) 149. (0.00002) RY ( 6) C 16 s( 13.71%)p 1.63( 22.29%)d 4.67( 64.00%) 150. (0.00001) RY ( 7) C 16 s( 0.77%)p 5.15( 3.96%)d99.99( 95.27%) 151. (0.00000) RY ( 8) C 16 s( 47.95%)p 0.10( 4.79%)d 0.99( 47.26%) 152. (0.00000) RY ( 9) C 16 s( 32.51%)p 0.11( 3.42%)d 1.97( 64.07%) 153. (0.00000) RY (10) C 16 s( 34.81%)p 0.06( 1.92%)d 1.82( 63.28%) 154. (0.00057) RY ( 1) H 17 s(100.00%) -0.0009 1.0000 155. (0.00037) RY ( 1) H 18 s(100.00%) 0.0000 1.0000 156. (0.00051) RY ( 1) H 19 s(100.00%) -0.0008 1.0000 157. (0.00333) RY ( 1) C 20 s( 0.11%)p99.99( 94.91%)d44.45( 4.97%) 0.0000 0.0055 0.0327 0.0047 -0.0272 -0.8922 -0.0100 -0.3678 0.0028 0.1304 0.1731 0.0530 0.0055 -0.1213 -0.0469 158. (0.00030) RY ( 2) C 20 s( 21.27%)p 3.27( 69.61%)d 0.43( 9.12%) 0.0000 -0.0133 0.4494 0.1028 0.0072 -0.3166 -0.0147 0.7700 -0.0219 -0.0461 -0.0537 -0.0721 0.1451 -0.1187 0.2190 159. (0.00020) RY ( 3) C 20 s( 3.66%)p18.41( 67.38%)d 7.91( 28.96%) 0.0000 -0.0030 0.1905 0.0169 0.0089 0.0916 -0.0172 0.1185 0.0004 0.8068 -0.1569 0.1443 -0.2229 -0.1211 -0.4241 160. (0.00007) RY ( 4) C 20 s( 49.24%)p 0.41( 20.38%)d 0.62( 30.38%) 161. (0.00002) RY ( 5) C 20 s( 4.55%)p 3.39( 15.42%)d17.58( 80.03%) 162. (0.00002) RY ( 6) C 20 s( 8.45%)p 0.90( 7.61%)d 9.93( 83.94%) 163. (0.00000) RY ( 7) C 20 s( 22.62%)p 0.29( 6.45%)d 3.14( 70.93%) 164. (0.00000) RY ( 8) C 20 s( 79.42%)p 0.10( 8.14%)d 0.16( 12.44%) 165. (0.00000) RY ( 9) C 20 s( 9.13%)p 1.04( 9.47%)d 8.91( 81.39%) 166. (0.00000) RY (10) C 20 s( 1.54%)p 0.62( 0.96%)d63.21( 97.50%) 167. (0.00046) RY ( 1) H 21 s(100.00%) -0.0005 1.0000 168. (0.00042) RY ( 1) H 22 s(100.00%) -0.0004 1.0000 169. (0.00060) RY ( 1) H 23 s(100.00%) -0.0010 1.0000 170. (0.00105) RY ( 1) H 24 s(100.00%) -0.0020 1.0000 171. (0.00176) RY ( 1) H 25 s(100.00%) -0.0043 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 =============================================================================== 15. LP ( 2)Cl 12 -- -- 30.0 114.4 -- -- -- -- 16. LP ( 3)Cl 12 -- -- 106.9 172.7 -- -- -- -- 18. BD ( 1) C 1- C 15 69.7 171.4 71.1 171.7 1.4 112.2 351.4 1.9 20. BD ( 1) C 1- H 25 120.7 70.8 122.2 71.6 1.7 -- -- -- 21. BD ( 1) C 2- C 3 105.5 356.8 107.8 358.1 2.6 76.6 174.9 2.8 24. BD ( 1) C 3- C 4 131.5 285.4 133.6 286.0 2.1 50.1 104.9 1.6 25. BD ( 1) C 3- C 8 34.6 350.9 35.6 354.4 2.2 145.7 168.3 1.5 33. BD ( 1) C 15- C 16 94.0 227.3 92.2 227.7 1.8 83.8 47.0 2.2 34. BD ( 1) C 15- C 20 65.3 106.6 -- -- -- 115.8 287.5 1.4 35. BD ( 1) C 16- H 17 54.0 171.0 52.8 171.0 1.2 -- -- -- 37. BD ( 1) C 16- H 19 83.8 294.7 82.0 294.9 1.8 -- -- -- 38. BD ( 1) C 20- H 21 109.9 162.4 111.3 161.6 1.6 -- -- -- 39. BD ( 1) C 20- H 22 13.4 229.0 12.5 232.1 1.1 -- -- -- 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 14. LP ( 1)Cl 12 87. RY ( 2) C 3 1.36 1.63 0.042 14. LP ( 1)Cl 12 88. RY ( 3) C 3 0.62 1.52 0.027 15. LP ( 2)Cl 12 46. BD*( 1) C 2- C 3 0.53 0.64 0.016 15. LP ( 2)Cl 12 49. BD*( 1) C 3- C 4 2.71 0.67 0.038 15. LP ( 2)Cl 12 50. BD*( 1) C 3- C 8 0.88 0.66 0.022 15. LP ( 2)Cl 12 53. BD*( 1) C 4- H 6 1.01 0.75 0.025 15. LP ( 2)Cl 12 86. RY ( 1) C 3 0.79 1.15 0.027 16. LP ( 3)Cl 12 45. BD*( 1) C 1- H 25 1.23 0.72 0.027 16. LP ( 3)Cl 12 46. BD*( 1) C 2- C 3 2.47 0.64 0.036 16. LP ( 3)Cl 12 48. BD*( 1) C 2- H 14 0.67 0.75 0.020 16. LP ( 3)Cl 12 50. BD*( 1) C 3- C 8 1.81 0.66 0.031 16. LP ( 3)Cl 12 57. BD*( 1) C 8- H 11 0.70 0.76 0.021 16. LP ( 3)Cl 12 88. RY ( 3) C 3 0.69 1.14 0.025 17. BD ( 1) C 1- C 2 41. LV ( 1) C 15 14.92 0.37 0.067 17. BD ( 1) C 1- C 2 44. BD*( 1) C 1- H 24 0.56 0.97 0.021 17. BD ( 1) C 1- C 2 45. BD*( 1) C 1- H 25 0.71 0.95 0.023 17. BD ( 1) C 1- C 2 50. BD*( 1) C 3- C 8 1.41 0.89 0.032 17. BD ( 1) C 1- C 2 58. BD*( 1) C 15- C 16 0.76 0.93 0.024 17. BD ( 1) C 1- C 2 86. RY ( 1) C 3 1.04 1.38 0.034 17. BD ( 1) C 1- C 2 136. RY ( 3) C 15 0.87 1.86 0.036 18. BD ( 1) C 1- C 15 42. BD*( 1) C 1- C 2 0.66 0.94 0.022 18. BD ( 1) C 1- C 15 44. BD*( 1) C 1- H 24 0.54 1.07 0.022 18. BD ( 1) C 1- C 15 45. BD*( 1) C 1- H 25 0.61 1.05 0.022 18. BD ( 1) C 1- C 15 46. BD*( 1) C 2- C 3 1.49 0.97 0.034 18. BD ( 1) C 1- C 15 60. BD*( 1) C 16- H 17 1.18 1.07 0.032 18. BD ( 1) C 1- C 15 63. BD*( 1) C 20- H 21 0.62 1.05 0.023 18. BD ( 1) C 1- C 15 78. RY ( 3) C 2 1.43 1.61 0.043 18. BD ( 1) C 1- C 15 144. RY ( 1) C 16 1.32 1.40 0.038 18. BD ( 1) C 1- C 15 157. RY ( 1) C 20 1.04 1.40 0.034 19. BD ( 1) C 1- H 24 41. LV ( 1) C 15 1.09 0.34 0.017 19. BD ( 1) C 1- H 24 47. BD*( 1) C 2- H 13 1.92 0.95 0.038 19. BD ( 1) C 1- H 24 59. BD*( 1) C 15- C 20 3.66 0.90 0.051 19. BD ( 1) C 1- H 24 76. RY ( 1) C 2 0.81 1.52 0.031 19. BD ( 1) C 1- H 24 134. RY ( 1) C 15 0.67 1.47 0.028 20. BD ( 1) C 1- H 25 41. LV ( 1) C 15 8.86 0.34 0.049 20. BD ( 1) C 1- H 25 48. BD*( 1) C 2- H 14 2.12 0.94 0.040 20. BD ( 1) C 1- H 25 58. BD*( 1) C 15- C 16 2.53 0.90 0.043 20. BD ( 1) C 1- H 25 76. RY ( 1) C 2 0.78 1.51 0.031 21. BD ( 1) C 2- C 3 41. LV ( 1) C 15 0.68 0.40 0.015 21. BD ( 1) C 2- C 3 42. BD*( 1) C 1- C 2 0.54 0.86 0.019 21. BD ( 1) C 2- C 3 43. BD*( 1) C 1- C 15 1.20 0.96 0.030 21. BD ( 1) C 2- C 3 47. BD*( 1) C 2- H 13 0.58 1.00 0.022 21. BD ( 1) C 2- C 3 49. BD*( 1) C 3- C 4 0.51 0.92 0.019 21. BD ( 1) C 2- C 3 52. BD*( 1) C 4- H 5 1.27 1.02 0.032 21. BD ( 1) C 2- C 3 55. BD*( 1) C 8- H 9 1.32 1.02 0.033 21. BD ( 1) C 2- C 3 67. RY ( 2) C 1 1.10 1.42 0.035 21. BD ( 1) C 2- C 3 97. RY ( 2) C 4 0.75 1.35 0.028 21. BD ( 1) C 2- C 3 109. RY ( 1) C 8 0.68 1.41 0.028 22. BD ( 1) C 2- H 13 44. BD*( 1) C 1- H 24 1.98 0.93 0.038 22. BD ( 1) C 2- H 13 49. BD*( 1) C 3- C 4 2.96 0.85 0.045 22. BD ( 1) C 2- H 13 66. RY ( 1) C 1 0.61 1.56 0.027 22. BD ( 1) C 2- H 13 88. RY ( 3) C 3 0.72 1.32 0.028 23. BD ( 1) C 2- H 14 45. BD*( 1) C 1- H 25 1.98 0.91 0.038 23. BD ( 1) C 2- H 14 51. BD*( 1) C 3-Cl 12 5.47 0.56 0.050 23. BD ( 1) C 2- H 14 66. RY ( 1) C 1 0.96 1.56 0.035 23. BD ( 1) C 2- H 14 87. RY ( 2) C 3 0.69 1.44 0.028 24. BD ( 1) C 3- C 4 47. BD*( 1) C 2- H 13 1.25 1.00 0.031 24. BD ( 1) C 3- C 4 50. BD*( 1) C 3- C 8 0.63 0.91 0.021 24. BD ( 1) C 3- C 4 52. BD*( 1) C 4- H 5 0.51 1.01 0.020 24. BD ( 1) C 3- C 4 54. BD*( 1) C 4- H 7 0.52 1.01 0.020 24. BD ( 1) C 3- C 4 56. BD*( 1) C 8- H 10 1.39 1.01 0.033 24. BD ( 1) C 3- C 4 76. RY ( 1) C 2 0.98 1.57 0.035 24. BD ( 1) C 3- C 4 109. RY ( 1) C 8 1.06 1.41 0.034 25. BD ( 1) C 3- C 8 42. BD*( 1) C 1- C 2 2.48 0.85 0.041 25. BD ( 1) C 3- C 8 46. BD*( 1) C 2- C 3 0.64 0.88 0.021 25. BD ( 1) C 3- C 8 49. BD*( 1) C 3- C 4 0.59 0.91 0.021 25. BD ( 1) C 3- C 8 54. BD*( 1) C 4- H 7 1.52 1.01 0.035 25. BD ( 1) C 3- C 8 77. RY ( 2) C 2 1.60 1.47 0.043 25. BD ( 1) C 3- C 8 96. RY ( 1) C 4 1.19 1.39 0.036 26. BD ( 1) C 3-Cl 12 48. BD*( 1) C 2- H 14 1.84 0.98 0.038 26. BD ( 1) C 3-Cl 12 53. BD*( 1) C 4- H 6 2.01 0.99 0.040 26. BD ( 1) C 3-Cl 12 57. BD*( 1) C 8- H 11 2.01 0.99 0.040 26. BD ( 1) C 3-Cl 12 76. RY ( 1) C 2 0.75 1.56 0.031 26. BD ( 1) C 3-Cl 12 97. RY ( 2) C 4 0.66 1.33 0.027 26. BD ( 1) C 3-Cl 12 110. RY ( 2) C 8 0.91 1.31 0.031 27. BD ( 1) C 4- H 5 46. BD*( 1) C 2- C 3 3.47 0.81 0.047 28. BD ( 1) C 4- H 6 51. BD*( 1) C 3-Cl 12 5.88 0.54 0.050 29. BD ( 1) C 4- H 7 50. BD*( 1) C 3- C 8 2.76 0.83 0.043 29. BD ( 1) C 4- H 7 87. RY ( 2) C 3 0.64 1.42 0.027 30. BD ( 1) C 8- H 9 46. BD*( 1) C 2- C 3 2.86 0.81 0.043 30. BD ( 1) C 8- H 9 86. RY ( 1) C 3 0.51 1.31 0.023 31. BD ( 1) C 8- H 10 49. BD*( 1) C 3- C 4 2.82 0.83 0.043 32. BD ( 1) C 8- H 11 51. BD*( 1) C 3-Cl 12 5.66 0.54 0.049 33. BD ( 1) C 15- C 16 45. BD*( 1) C 1- H 25 0.70 1.05 0.024 33. BD ( 1) C 15- C 16 65. BD*( 1) C 20- H 23 1.29 1.08 0.033 33. BD ( 1) C 15- C 16 66. RY ( 1) C 1 1.70 1.70 0.048 33. BD ( 1) C 15- C 16 157. RY ( 1) C 20 1.09 1.41 0.035 34. BD ( 1) C 15- C 20 44. BD*( 1) C 1- H 24 1.16 1.07 0.031 34. BD ( 1) C 15- C 20 62. BD*( 1) C 16- H 19 0.93 1.06 0.028 34. BD ( 1) C 15- C 20 66. RY ( 1) C 1 1.52 1.70 0.045 34. BD ( 1) C 15- C 20 144. RY ( 1) C 16 1.08 1.40 0.035 35. BD ( 1) C 16- H 17 41. LV ( 1) C 15 1.29 0.35 0.019 35. BD ( 1) C 16- H 17 43. BD*( 1) C 1- C 15 3.39 0.91 0.050 35. BD ( 1) C 16- H 17 134. RY ( 1) C 15 0.63 1.47 0.027 36. BD ( 1) C 16- H 18 41. LV ( 1) C 15 23.40 0.34 0.080 36. BD ( 1) C 16- H 18 59. BD*( 1) C 15- C 20 0.72 0.90 0.023 37. BD ( 1) C 16- H 19 41. LV ( 1) C 15 6.26 0.35 0.042 37. BD ( 1) C 16- H 19 59. BD*( 1) C 15- C 20 2.82 0.90 0.045 37. BD ( 1) C 16- H 19 135. RY ( 2) C 15 0.59 1.47 0.026 38. BD ( 1) C 20- H 21 41. LV ( 1) C 15 10.57 0.34 0.054 38. BD ( 1) C 20- H 21 43. BD*( 1) C 1- C 15 2.37 0.91 0.041 39. BD ( 1) C 20- H 22 41. LV ( 1) C 15 18.37 0.34 0.071 39. BD ( 1) C 20- H 22 43. BD*( 1) C 1- C 15 1.33 0.91 0.031 40. BD ( 1) C 20- H 23 58. BD*( 1) C 15- C 16 3.49 0.91 0.050 40. BD ( 1) C 20- H 23 135. RY ( 2) C 15 0.87 1.47 0.032 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C8H16Cl) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.24040 2. CR ( 1) C 2 1.99999 -10.23726 3. CR ( 1) C 3 1.99999 -10.28092 4. CR ( 1) C 4 1.99999 -10.19511 5. CR ( 1) C 8 1.99999 -10.19490 6. CR ( 1)Cl 12 2.00000 -101.44241 7. CR ( 2)Cl 12 1.99999 -9.55364 8. CR ( 3)Cl 12 1.99999 -7.21147 9. CR ( 4)Cl 12 1.99999 -7.21749 10. CR ( 5)Cl 12 1.99999 -7.21227 11. CR ( 1) C 15 2.00000 -10.34447 12. CR ( 1) C 16 1.99999 -10.23435 13. CR ( 1) C 20 1.99999 -10.23417 14. LP ( 1)Cl 12 1.99479 -0.69292 87(v),88(v) 15. LP ( 2)Cl 12 1.97870 -0.31274 49(v),53(r),50(v),86(v) 46(v) 16. LP ( 3)Cl 12 1.96810 -0.31378 46(v),50(v),45(r),57(r) 88(v),48(r) 17. BD ( 1) C 1- C 2 1.91238 -0.54039 41(v),50(v),86(v),136(v) 58(v),45(g),44(g) 18. BD ( 1) C 1- C 15 1.98259 -0.63794 46(v),78(v),144(v),60(v) 157(v),42(g),63(v),45(g) 44(g) 19. BD ( 1) C 1- H 24 1.97702 -0.51116 59(v),47(v),41(v),76(v) 134(v) 20. BD ( 1) C 1- H 25 1.94322 -0.50597 41(v),58(v),48(v),76(v) 21. BD ( 1) C 2- C 3 1.97105 -0.56462 55(v),52(v),43(v),67(v) 97(v),41(r),109(v),47(g) 42(g),49(g) 22. BD ( 1) C 2- H 13 1.98279 -0.50059 49(v),44(v),88(v),66(v) 23. BD ( 1) C 2- H 14 1.97105 -0.49772 51(v),45(v),66(v),87(v) 24. BD ( 1) C 3- C 4 1.98457 -0.55921 56(v),47(v),109(v),76(v) 50(g),54(g),52(g) 25. BD ( 1) C 3- C 8 1.97617 -0.55472 42(v),77(v),54(v),96(v) 46(g),49(g) 26. BD ( 1) C 3-Cl 12 1.97910 -0.55073 53(v),57(v),48(v),110(v) 76(v),97(v) 27. BD ( 1) C 4- H 5 1.98703 -0.47675 46(v) 28. BD ( 1) C 4- H 6 1.97578 -0.47738 51(v) 29. BD ( 1) C 4- H 7 1.98767 -0.48047 50(v),87(v) 30. BD ( 1) C 8- H 9 1.98576 -0.47668 46(v),86(v) 31. BD ( 1) C 8- H 10 1.98894 -0.47801 49(v) 32. BD ( 1) C 8- H 11 1.97672 -0.47718 51(v) 33. BD ( 1) C 15- C 16 1.98749 -0.64109 66(v),65(v),157(v),45(v) 34. BD ( 1) C 15- C 20 1.98750 -0.64054 66(v),44(v),144(v),62(v) 35. BD ( 1) C 16- H 17 1.98193 -0.51561 43(v),41(v),134(v) 36. BD ( 1) C 16- H 18 1.89813 -0.50673 41(v),59(v) 37. BD ( 1) C 16- H 19 1.95888 -0.51362 41(v),59(v),135(v) 38. BD ( 1) C 20- H 21 1.94135 -0.51134 41(v),43(v) 39. BD ( 1) C 20- H 22 1.91549 -0.50919 41(v),43(v) 40. BD ( 1) C 20- H 23 1.98776 -0.51664 58(v),135(v) ------ non-Lewis ---------------------------------- 41. LV ( 1) C 15 0.40889 -0.16732 42. BD*( 1) C 1- C 2 0.01275 0.29833 43. BD*( 1) C 1- C 15 0.01901 0.39831 44. BD*( 1) C 1- H 24 0.01173 0.43140 45. BD*( 1) C 1- H 25 0.01666 0.41075 46. BD*( 1) C 2- C 3 0.03211 0.32961 47. BD*( 1) C 2- H 13 0.01072 0.43865 48. BD*( 1) C 2- H 14 0.01330 0.43227 49. BD*( 1) C 3- C 4 0.02273 0.35422 50. BD*( 1) C 3- C 8 0.01986 0.35049 51. BD*( 1) C 3-Cl 12 0.06726 0.06622 52. BD*( 1) C 4- H 5 0.00531 0.45195 53. BD*( 1) C 4- H 6 0.00860 0.44090 54. BD*( 1) C 4- H 7 0.00559 0.45122 55. BD*( 1) C 8- H 9 0.00512 0.45244 56. BD*( 1) C 8- H 10 0.00548 0.45156 57. BD*( 1) C 8- H 11 0.00878 0.44231 58. BD*( 1) C 15- C 16 0.01461 0.39267 59. BD*( 1) C 15- C 20 0.01528 0.39108 60. BD*( 1) C 16- H 17 0.00564 0.43359 61. BD*( 1) C 16- H 18 0.00358 0.38447 62. BD*( 1) C 16- H 19 0.00533 0.42013 63. BD*( 1) C 20- H 21 0.00465 0.41142 64. BD*( 1) C 20- H 22 0.00437 0.39396 65. BD*( 1) C 20- H 23 0.00586 0.43546 66. RY ( 1) C 1 0.00591 1.06088 67. RY ( 2) C 1 0.00243 0.85425 68. RY ( 3) C 1 0.00041 1.33277 69. RY ( 4) C 1 0.00019 1.77266 70. RY ( 5) C 1 0.00014 2.32857 71. RY ( 6) C 1 0.00009 0.97858 72. RY ( 7) C 1 0.00005 2.04365 73. RY ( 8) C 1 0.00003 2.04680 74. RY ( 9) C 1 0.00002 1.96721 75. RY (10) C 1 0.00001 3.81715 76. RY ( 1) C 2 0.00451 1.00771 77. RY ( 2) C 2 0.00252 0.91766 78. RY ( 3) C 2 0.00165 0.97534 79. RY ( 4) C 2 0.00066 1.39872 80. RY ( 5) C 2 0.00024 1.94933 81. RY ( 6) C 2 0.00015 1.84417 82. RY ( 7) C 2 0.00009 2.14300 83. RY ( 8) C 2 0.00002 2.04569 84. RY ( 9) C 2 0.00001 2.35468 85. RY (10) C 2 0.00001 3.52721 86. RY ( 1) C 3 0.00584 0.83798 87. RY ( 2) C 3 0.00542 0.94088 88. RY ( 3) C 3 0.00453 0.82268 89. RY ( 4) C 3 0.00070 1.83126 90. RY ( 5) C 3 0.00054 2.01136 91. RY ( 6) C 3 0.00051 2.10908 92. RY ( 7) C 3 0.00045 2.12021 93. RY ( 8) C 3 0.00041 1.98283 94. RY ( 9) C 3 0.00006 1.59477 95. RY (10) C 3 0.00002 4.20300 96. RY ( 1) C 4 0.00266 0.83265 97. RY ( 2) C 4 0.00242 0.78097 98. RY ( 3) C 4 0.00075 1.26462 99. RY ( 4) C 4 0.00015 1.58933 100. RY ( 5) C 4 0.00008 1.42655 101. RY ( 6) C 4 0.00002 1.98636 102. RY ( 7) C 4 0.00002 1.96141 103. RY ( 8) C 4 0.00001 2.10736 104. RY ( 9) C 4 0.00000 2.11997 105. RY (10) C 4 0.00000 3.52866 106. RY ( 1) H 5 0.00082 0.66406 107. RY ( 1) H 6 0.00081 0.67018 108. RY ( 1) H 7 0.00077 0.70345 109. RY ( 1) C 8 0.00288 0.84658 110. RY ( 2) C 8 0.00236 0.76012 111. RY ( 3) C 8 0.00070 1.33514 112. RY ( 4) C 8 0.00015 1.72321 113. RY ( 5) C 8 0.00006 1.37930 114. RY ( 6) C 8 0.00002 2.01040 115. RY ( 7) C 8 0.00001 1.99608 116. RY ( 8) C 8 0.00001 2.09267 117. RY ( 9) C 8 0.00000 1.86432 118. RY (10) C 8 0.00000 3.62725 119. RY ( 1) H 9 0.00083 0.66365 120. RY ( 1) H 10 0.00084 0.66831 121. RY ( 1) H 11 0.00079 0.67234 122. RY ( 1)Cl 12 0.00177 0.67618 123. RY ( 2)Cl 12 0.00164 0.65972 124. RY ( 3)Cl 12 0.00140 0.59002 125. RY ( 4)Cl 12 0.00006 0.94508 126. RY ( 5)Cl 12 0.00004 0.98901 127. RY ( 6)Cl 12 0.00004 1.03647 128. RY ( 7)Cl 12 0.00001 0.55553 129. RY ( 8)Cl 12 0.00000 0.87299 130. RY ( 9)Cl 12 0.00000 0.83459 131. RY (10)Cl 12 0.00000 4.25408 132. RY ( 1) H 13 0.00147 0.69397 133. RY ( 1) H 14 0.00129 0.65857 134. RY ( 1) C 15 0.00288 0.95680 135. RY ( 2) C 15 0.00223 0.95511 136. RY ( 3) C 15 0.00095 1.31516 137. RY ( 4) C 15 0.00067 1.75349 138. RY ( 5) C 15 0.00056 1.94692 139. RY ( 6) C 15 0.00052 1.99475 140. RY ( 7) C 15 0.00046 2.03314 141. RY ( 8) C 15 0.00013 1.04382 142. RY ( 9) C 15 0.00001 3.81875 143. RY (10) C 15 0.00001 2.05882 144. RY ( 1) C 16 0.00372 0.76080 145. RY ( 2) C 16 0.00026 0.86428 146. RY ( 3) C 16 0.00017 1.06221 147. RY ( 4) C 16 0.00007 1.98866 148. RY ( 5) C 16 0.00002 1.95007 149. RY ( 6) C 16 0.00002 1.65414 150. RY ( 7) C 16 0.00001 1.80868 151. RY ( 8) C 16 0.00000 1.90236 152. RY ( 9) C 16 0.00000 2.62153 153. RY (10) C 16 0.00000 2.62544 154. RY ( 1) H 17 0.00057 0.63556 155. RY ( 1) H 18 0.00037 0.64943 156. RY ( 1) H 19 0.00051 0.64931 157. RY ( 1) C 20 0.00333 0.76637 158. RY ( 2) C 20 0.00030 0.89402 159. RY ( 3) C 20 0.00020 1.00556 160. RY ( 4) C 20 0.00007 2.07617 161. RY ( 5) C 20 0.00002 1.88202 162. RY ( 6) C 20 0.00002 1.80049 163. RY ( 7) C 20 0.00000 1.66812 164. RY ( 8) C 20 0.00000 3.18452 165. RY ( 9) C 20 0.00000 2.01896 166. RY (10) C 20 0.00000 1.96101 167. RY ( 1) H 21 0.00046 0.64356 168. RY ( 1) H 22 0.00042 0.65123 169. RY ( 1) H 23 0.00060 0.65062 170. RY ( 1) H 24 0.00105 0.69469 171. RY ( 1) H 25 0.00176 0.68470 ------------------------------- Total Lewis 79.18188 ( 98.9773%) Valence non-Lewis 0.73323 ( 0.9165%) Rydberg non-Lewis 0.08489 ( 0.1061%) ------------------------------- Total unit 1 80.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE LONE 12 3 END BOND S 1 2 S 1 15 S 1 24 S 1 25 S 2 3 S 2 13 S 2 14 S 3 4 S 3 8 S 3 12 S 4 5 S 4 6 S 4 7 S 8 9 S 8 10 S 8 11 S 15 16 S 15 20 S 16 17 S 16 18 S 16 19 S 20 21 S 20 22 S 20 23 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C1 symmetry, 1 symmetry operator(s), 1 unique atom permutation(s) 2 initial TOPO matrices: NLS = 1; NBI = 1; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 2/2 0.06835999 2 2 0 48 0 1.135 1.001 2 33/43 0.06443902 34 74 -6 227 0 0.253 0.094 3 67/230 0.06370472 81 352 -33 136 0 0.088 0.021 QPNRT(67/230): D(0)=0.06921113; D(w)=0.06370472; dbmax=0.088; dbrms=0.021 Timing(sec): search=8.15; Gram matrix=1.29; minimize=0.13; other=0.30 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 1 0 0 2. C 1 0 1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 3. C 0 1 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 4. C 0 0 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 5. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 6. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 7. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 8. C 0 0 1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 12. Cl 0 0 1 0 0 0 0 0 0 0 0 3 0 0 0 0 0 13. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15. C 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 16. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 17. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 18. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 19. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 20. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 21. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 21 22 23 24 25 ---- --- --- --- --- --- --- --- --- 1. C 0 0 0 0 0 0 1 1 2. C 0 0 0 0 0 0 0 0 3. C 0 0 0 0 0 0 0 0 4. C 0 0 0 0 0 0 0 0 5. H 0 0 0 0 0 0 0 0 6. H 0 0 0 0 0 0 0 0 7. H 0 0 0 0 0 0 0 0 8. C 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 0 0 12. Cl 0 0 0 0 0 0 0 0 13. H 0 0 0 0 0 0 0 0 14. H 0 0 0 0 0 0 0 0 15. C 0 0 1 0 0 0 0 0 16. C 1 1 0 0 0 0 0 0 17. H 0 0 0 0 0 0 0 0 18. H 0 0 0 0 0 0 0 0 19. H 0 0 0 0 0 0 0 0 20. C 0 0 0 1 1 1 0 0 21. H 0 0 1 0 0 0 0 0 22. H 0 0 1 0 0 0 0 0 23. H 0 0 1 0 0 0 0 0 24. H 0 0 0 0 0 0 0 0 25. H 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 10.66 2 10.24 C 15- C 16, ( C 16- H 18) 3 10.00 C 15- C 20, ( C 20- H 22) 4 8.84 C 1- C 15, ( C 1- H 25), Cl 12- H 25, (Cl 12) 5 7.33 C 15- C 16, ( C 16- H 19) 6 5.73 C 15- C 20, ( C 20- H 21) 7 5.34 ( C 2- C 3), C 15 8 4.87 ( C 1- C 2), C 1- C 15, C 2- C 3, ( C 3- C 8) 9 1.70 ( C 20- H 22), ( C 20- H 23), C 15, C 20 10 1.57 ( C 1- C 2), C 1-Cl 12, C 1- C 15, ( C 1- H 25), (Cl 12), H 25 11 1.40 ( C 1- C 2), C 1- C 15, ( C 15- C 16), C 15- C 20, ( C 20- H 23), H 23 12 1.39 ( C 1- C 15), C 15- C 16, C 15- C 20, ( C 16- H 17), ( C 20- H 21), H 17 13 1.34 ( C 1- C 15), C 15- C 16, C 15- C 20, ( C 16- H 17), ( C 20- H 21), C 1 14 1.32 ( C 16- H 17), ( C 16- H 18), C 15, C 16 15 1.29 C 3- C 4, ( C 3-Cl 12), ( C 4- H 6), Cl 12 16 1.26 ( C 1- C 2), C 1- C 15, C 1- C 15, ( C 1- H 24), ( C 15- C 20), C 20 17 1.25 C 1- C 2, ( C 1- C 15), ( C 2- C 3), C 15- C 20, ( C 20- H 21), C 3 18 1.10 C 3- C 4, ( C 3- C 8), ( C 4- H 7), C 8 19 1.09 C 3- C 8, ( C 3-Cl 12), ( C 8- H 11), Cl 12 20 1.03 ( C 1- C 2), C 15- C 20, ( C 20- H 22), H 22 21 1.01 C 1- C 15, ( C 1- H 24), ( C 15- C 20), H 24 22 0.90 C 1- C 2, ( C 1- H 25), ( C 2- H 14), H 25 23 0.89 C 1- C 2, ( C 1- H 24), ( C 2- H 13), H 13 24 0.86 C 3- C 4, ( C 3-Cl 12), ( C 4- H 6), C 15- C 16, ( C 16- H 18), Cl 12 25 0.83 ( C 3- C 4), C 3- C 8, ( C 8- H 10), C 4 26 0.80 C 1- C 2, ( C 1- H 24), ( C 2- H 13), H 24 27 0.78 ( C 3- C 4), C 3- C 8, ( C 8- H 10), H 10 28 0.77 ( C 4- H 6), C 4-Cl 12, H 6, (Cl 12) 29 0.76 ( C 1- C 2), C 1- C 15, ( C 15- C 16), C 15- C 20, ( C 20- H 23), C 16 30 0.74 C 3- C 8, ( C 3-Cl 12), ( C 8- H 11), H 11 31 0.67 C 3- C 4, ( C 3- C 8), ( C 4- H 7), C 15- C 16, ( C 16- H 18), C 8 32 0.67 C 3- C 8, ( C 3-Cl 12), ( C 8- H 11), C 15- C 16, ( C 16- H 18), Cl 12 33 0.63 C 2- C 3, ( C 2- H 13), ( C 3- C 4), C 4 34 0.63 C 3- C 4, ( C 3-Cl 12), ( C 4- H 6), C 15- C 20, ( C 20- H 22), Cl 12 35 0.62 C 2- C 3, ( C 2- H 14), ( C 3-Cl 12), H 14 36 0.57 ( C 1- C 2), ( C 1- H 24), C 1, C 15 37 0.55 C 1- C 2, ( C 1- C 15), ( C 2- C 3), C 15- C 20, ( C 20- H 21), C 15 38 0.48 ( C 1- C 2), C 1- C 15, C 2- C 3, ( C 2- H 14), ( C 3-Cl 12), H 14 39 0.48 C 1- C 2, ( C 1- H 25), ( C 2- H 14), C 15- C 16, ( C 16- H 18), H 25 40 0.47 C 1- C 2, ( C 1- H 24), ( C 2- H 13), C 15- C 16, ( C 16- H 18), H 13 41 0.45 ( C 2- C 3), C 3- C 4, ( C 4- H 5), C 2 42 0.45 ( C 1- C 2), C 1- C 15, C 1- C 15, ( C 1- H 25), ( C 15- C 16), C 16 43 0.44 C 3- C 4, ( C 3- C 8), ( C 4- H 7), C 15- C 20, ( C 20- H 22), C 8 44 0.43 C 3- C 8, ( C 3-Cl 12), ( C 8- H 11), C 15- C 20, ( C 20- H 22), Cl 12 45 0.41 C 2- C 3, ( C 2- H 14), ( C 3-Cl 12), Cl 12 46 0.40 ( C 3- C 4), C 3- C 8, ( C 8- H 10), C 15- C 16, ( C 16- H 18), C 4 47 0.38 ( C 2- C 3), C 3- C 8, ( C 8- H 9), C 2 48 0.38 C 1- C 2, ( C 1- H 24), ( C 2- H 13), C 15- C 16, ( C 16- H 18), H 24 49 0.35 ( C 3- C 4), C 3- C 8, ( C 8- H 10), C 15- C 16, ( C 16- H 18), H 10 50 0.35 ( C 4- H 6), C 4-Cl 12, C 15- C 16, ( C 16- H 18), H 6, (Cl 12) 51 0.32 C 3- C 8, ( C 3-Cl 12), ( C 8- H 11), C 15- C 16, ( C 16- H 18), H 11 52 0.29 ( C 1- C 2), C 1- C 15, ( C 2- C 3), C 3- C 4, ( C 4- H 5), C 2 53 0.27 ( C 1- C 2), C 1- C 15, C 2- C 3, ( C 2- H 14), ( C 3-Cl 12), Cl 12 54 0.24 C 1- C 2, ( C 1- H 25), ( C 2- H 14), C 15- C 20, ( C 20- H 22), H 25 55 0.23 C 1- C 2, ( C 1- H 24), ( C 2- H 13), C 15- C 20, ( C 20- H 22), H 13 56 0.22 ( C 1- C 2), C 1- C 15, ( C 2- C 3), C 3- C 8, ( C 8- H 9), C 2 57 0.21 C 3- C 4, ( C 3-Cl 12), ( C 4- H 6), H 6 58 0.21 C 2- C 3, ( C 2- H 13), ( C 3- C 4), C 15- C 16, ( C 16- H 18), C 4 59 0.20 C 2- C 3, ( C 2- H 14), ( C 3-Cl 12), C 15- C 16, ( C 16- H 18), H 14 60 0.17 ( C 3- C 4), C 3- C 8, ( C 8- H 10), C 15- C 20, ( C 20- H 22), C 4 61 0.14 C 2- C 3, ( C 2- H 13), ( C 3- C 4), H 13 62 0.14 C 1- C 2, ( C 1- H 24), ( C 2- H 13), C 15- C 20, ( C 20- H 22), H 24 63 0.13 C 1- C 15, ( C 1- H 25), ( C 2- H 14), H 25 64 0.12 ( C 3- C 4), C 3- C 8, ( C 8- H 10), C 15- C 20, ( C 20- H 22), H 10 65 0.11 ( C 4- H 6), C 4-Cl 12, C 15- C 20, ( C 20- H 22), H 6, (Cl 12) others 0.11 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0191 0.9315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.8845 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0470 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.9315 0.0138 0.9933 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.8845 --- 0.9394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0470 --- 0.0540 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.9933 0.0125 1.0235 0.0000 0.0000 0.0000 0.9949 0.0000 c 0.0000 0.9394 --- 0.9343 0.0000 0.0000 0.0000 0.8967 0.0000 i 0.0000 0.0540 --- 0.0892 0.0000 0.0000 0.0000 0.0981 0.0000 4. C t 0.0000 0.0000 1.0235 0.0223 0.9923 0.9577 0.9779 0.0000 0.0000 c 0.0000 0.0000 0.9343 --- 0.7350 0.7149 0.7324 0.0000 0.0000 i 0.0000 0.0000 0.0892 --- 0.2572 0.2428 0.2455 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.9923 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7350 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2572 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.9577 0.0000 0.0145 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7149 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2428 0.0000 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.9779 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7324 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2455 0.0000 0.0000 --- 0.0000 0.0000 8. C t 0.0000 0.0000 0.9949 0.0000 0.0000 0.0000 0.0000 0.0221 0.9940 c 0.0000 0.0000 0.8967 0.0000 0.0000 0.0000 0.0000 --- 0.7382 i 0.0000 0.0000 0.0981 0.0000 0.0000 0.0000 0.0000 --- 0.2558 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9940 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7382 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2558 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9735 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7262 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2473 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9668 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7224 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2443 0.0000 12. Cl t 0.0157 0.0000 0.9170 0.0124 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0001 0.0000 0.7650 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0155 0.0000 0.1521 0.0121 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.9611 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2632 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.9627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2673 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. C t 1.1873 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. 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 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 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 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 20. 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 21. 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 22. 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 23. 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 24. H t 0.9425 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6716 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2709 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H t 0.8741 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2658 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 0.0157 0.0000 0.0000 1.1873 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0001 0.0000 0.0000 0.9858 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0155 0.0000 0.0000 0.2015 0.0000 0.0000 0.0000 2. C t 0.0000 0.0000 0.0000 0.9611 0.9627 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.6979 0.6954 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2632 0.2673 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.9170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7650 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1521 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0121 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. 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 8. C t 0.9735 0.9668 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7262 0.7224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2473 0.2443 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. 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 10. H t 0.0125 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 0.0114 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. Cl t 0.0000 0.0000 2.9400 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 0.0174 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 0.0131 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. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0947 1.2308 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.9936 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.2372 0.0000 0.0000 16. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.2308 0.0253 0.9595 0.8305 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.9936 --- 0.6833 0.5745 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2372 --- 0.2762 0.2560 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9595 0.0139 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6833 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2762 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8305 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5745 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2560 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9267 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6546 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2721 0.0000 0.0000 20. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.2376 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2387 0.0000 0.0000 0.0000 21. 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 22. 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 23. 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 24. 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 25. H t 0.0000 0.0000 0.0884 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 21 22 23 24 25 ---- ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9425 0.8741 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.6716 0.6083 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2709 0.2658 2. C t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 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 4. C t 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 i 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 c 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 6. H t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 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 i 0.0000 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 c 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 11. H t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. Cl t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0884 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0875 13. H t 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 i 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 0.0000 0.0000 0.0000 c 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 15. C t 0.0000 1.2376 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2387 0.0000 0.0000 0.0000 0.0000 0.0000 16. C t 0.9267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6546 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2721 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 c 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 18. H t 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 i 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 c --- 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 20. C t 0.0000 0.0296 0.8974 0.8468 0.9614 0.0000 0.0000 c 0.0000 --- 0.6259 0.5876 0.6881 0.0000 0.0000 i 0.0000 --- 0.2716 0.2592 0.2734 0.0000 0.0000 21. H t 0.0000 0.8974 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6259 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2716 --- 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.8468 0.0000 0.0103 0.0000 0.0000 0.0000 c 0.0000 0.5876 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.2592 0.0000 --- 0.0000 0.0000 0.0000 23. H t 0.0000 0.9614 0.0000 0.0000 0.0140 0.0000 0.0000 c 0.0000 0.6881 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.2734 0.0000 0.0000 --- 0.0000 0.0000 24. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0233 0.0000 c 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 25. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0331 c 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 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9510 3.1502 0.8008 7.9402 2. C 3.8487 3.2170 0.6316 7.7248 3. C 3.9287 3.5353 0.3934 7.8824 4. C 3.9638 3.1168 0.8469 7.9721 5. H 0.9923 0.7350 0.2572 1.9845 6. H 0.9577 0.7149 0.2428 1.9445 7. H 0.9779 0.7324 0.2455 1.9558 8. C 3.9292 3.0836 0.8456 7.9026 9. H 0.9940 0.7382 0.2558 1.9880 10. H 0.9735 0.7262 0.2473 1.9721 11. H 0.9668 0.7224 0.2443 1.9563 12. Cl 1.0334 0.7662 0.2672 7.9468 13. H 0.9611 0.6979 0.2632 1.9571 14. H 0.9627 0.6954 0.2673 1.9516 15. C 3.6557 2.9783 0.6775 7.5009 16. C 3.9475 2.9060 1.0415 7.9457 17. H 0.9595 0.6833 0.2762 1.9468 18. H 0.8305 0.5745 0.2560 1.6610 19. H 0.9267 0.6546 0.2721 1.8534 20. C 3.9433 2.9004 1.0429 7.9457 21. H 0.8974 0.6259 0.2716 1.7949 22. H 0.8468 0.5876 0.2592 1.7142 23. H 0.9614 0.6881 0.2734 1.9508 24. H 0.9425 0.6716 0.2709 1.9315 25. H 0.9625 0.6091 0.3534 1.9910 $NRTSTR STR ! Wgt=10.66%; rhoNL=0.81812; D(0)=0.06921 LONE 12 3 END BOND S 1 2 S 1 15 S 1 24 S 1 25 S 2 3 S 2 13 S 2 14 S 3 4 S 3 8 S 3 12 S 4 5 S 4 6 S 4 7 S 8 9 S 8 10 S 8 11 S 15 16 S 15 20 S 16 17 S 16 18 S 16 19 S 20 21 S 20 22 S 20 23 END END STR ! Wgt=10.24%; rhoNL=1.35141; D(0)=0.08893 LONE 12 3 END BOND S 1 2 S 1 15 S 1 24 S 1 25 S 2 3 S 2 13 S 2 14 S 3 4 S 3 8 S 3 12 S 4 5 S 4 6 S 4 7 S 8 9 S 8 10 S 8 11 D 15 16 S 15 20 S 16 17 S 16 19 S 20 21 S 20 22 S 20 23 END END STR ! Wgt=10.00%; rhoNL=1.37798; D(0)=0.08980 LONE 12 3 END BOND S 1 2 S 1 15 S 1 24 S 1 25 S 2 3 S 2 13 S 2 14 S 3 4 S 3 8 S 3 12 S 4 5 S 4 6 S 4 7 S 8 9 S 8 10 S 8 11 S 15 16 D 15 20 S 16 17 S 16 18 S 16 19 S 20 21 S 20 23 END END STR ! Wgt=8.84%; rhoNL=1.43137; D(0)=0.09152 LONE 12 2 END BOND S 1 2 D 1 15 S 1 24 S 2 3 S 2 13 S 2 14 S 3 4 S 3 8 S 3 12 S 4 5 S 4 6 S 4 7 S 8 9 S 8 10 S 8 11 S 12 25 S 15 16 S 15 20 S 16 17 S 16 18 S 16 19 S 20 21 S 20 22 S 20 23 END END STR ! Wgt=7.33%; rhoNL=1.46043; D(0)=0.09245 LONE 12 3 END BOND S 1 2 S 1 15 S 1 24 S 1 25 S 2 3 S 2 13 S 2 14 S 3 4 S 3 8 S 3 12 S 4 5 S 4 6 S 4 7 S 8 9 S 8 10 S 8 11 D 15 16 S 15 20 S 16 17 S 16 18 S 20 21 S 20 22 S 20 23 END END STR ! Wgt=5.73%; rhoNL=1.42408; D(0)=0.09129 LONE 12 3 END BOND S 1 2 S 1 15 S 1 24 S 1 25 S 2 3 S 2 13 S 2 14 S 3 4 S 3 8 S 3 12 S 4 5 S 4 6 S 4 7 S 8 9 S 8 10 S 8 11 S 15 16 D 15 20 S 16 17 S 16 18 S 16 19 S 20 22 S 20 23 END END STR ! Wgt=5.34%; rhoNL=2.37800; D(0)=0.11795 LONE 12 3 15 1 END BOND S 1 2 S 1 15 S 1 24 S 1 25 S 2 13 S 2 14 S 3 4 S 3 8 S 3 12 S 4 5 S 4 6 S 4 7 S 8 9 S 8 10 S 8 11 S 15 16 S 15 20 S 16 17 S 16 18 S 16 19 S 20 21 S 20 22 S 20 23 END END STR ! Wgt=4.87%; rhoNL=2.49227; D(0)=0.12075 LONE 12 3 END BOND D 1 15 S 1 24 S 1 25 D 2 3 S 2 13 S 2 14 S 3 4 S 3 12 S 4 5 S 4 6 S 4 7 S 8 9 S 8 10 S 8 11 S 15 16 S 15 20 S 16 17 S 16 18 S 16 19 S 20 21 S 20 22 S 20 23 END END STR ! Wgt=1.70%; rhoNL=3.02458; D(0)=0.13302 LONE 12 3 15 1 20 1 END BOND S 1 2 S 1 15 S 1 24 S 1 25 S 2 3 S 2 13 S 2 14 S 3 4 S 3 8 S 3 12 S 4 5 S 4 6 S 4 7 S 8 9 S 8 10 S 8 11 S 15 16 S 15 20 S 16 17 S 16 18 S 16 19 S 20 21 END END STR ! Wgt=1.57%; rhoNL=2.84745; D(0)=0.12906 LONE 12 2 25 1 END BOND S 1 12 D 1 15 S 1 24 S 2 3 S 2 13 S 2 14 S 3 4 S 3 8 S 3 12 S 4 5 S 4 6 S 4 7 S 8 9 S 8 10 S 8 11 S 15 16 S 15 20 S 16 17 S 16 18 S 16 19 S 20 21 S 20 22 S 20 23 END END STR ! Wgt=1.40%; rhoNL=3.56167; D(0)=0.14434 LONE 12 3 23 1 END BOND D 1 15 S 1 24 S 1 25 S 2 3 S 2 13 S 2 14 S 3 4 S 3 8 S 3 12 S 4 5 S 4 6 S 4 7 S 8 9 S 8 10 S 8 11 D 15 20 S 16 17 S 16 18 S 16 19 S 20 21 S 20 22 END END STR ! Wgt=1.39%; rhoNL=3.35360; D(0)=0.14006 LONE 12 3 17 1 END BOND S 1 2 S 1 24 S 1 25 S 2 3 S 2 13 S 2 14 S 3 4 S 3 8 S 3 12 S 4 5 S 4 6 S 4 7 S 8 9 S 8 10 S 8 11 D 15 16 D 15 20 S 16 18 S 16 19 S 20 22 S 20 23 END END STR ! Wgt=1.34%; rhoNL=3.08555; D(0)=0.13435 LONE 1 1 12 3 END BOND S 1 2 S 1 24 S 1 25 S 2 3 S 2 13 S 2 14 S 3 4 S 3 8 S 3 12 S 4 5 S 4 6 S 4 7 S 8 9 S 8 10 S 8 11 D 15 16 D 15 20 S 16 18 S 16 19 S 20 22 S 20 23 END END STR ! Wgt=1.32%; rhoNL=3.00879; D(0)=0.13267 LONE 12 3 15 1 16 1 END BOND S 1 2 S 1 15 S 1 24 S 1 25 S 2 3 S 2 13 S 2 14 S 3 4 S 3 8 S 3 12 S 4 5 S 4 6 S 4 7 S 8 9 S 8 10 S 8 11 S 15 16 S 15 20 S 16 19 S 20 21 S 20 22 S 20 23 END END STR ! Wgt=1.29%; rhoNL=2.29276; D(0)=0.11582 LONE 12 4 END BOND S 1 2 S 1 15 S 1 24 S 1 25 S 2 3 S 2 13 S 2 14 D 3 4 S 3 8 S 4 5 S 4 7 S 8 9 S 8 10 S 8 11 S 15 16 S 15 20 S 16 17 S 16 18 S 16 19 S 20 21 S 20 22 S 20 23 END END STR ! Wgt=1.26%; rhoNL=3.29328; D(0)=0.13880 LONE 12 3 20 1 END BOND T 1 15 S 1 25 S 2 3 S 2 13 S 2 14 S 3 4 S 3 8 S 3 12 S 4 5 S 4 6 S 4 7 S 8 9 S 8 10 S 8 11 S 15 16 S 16 17 S 16 18 S 16 19 S 20 21 S 20 22 S 20 23 END END STR ! Wgt=1.25%; rhoNL=3.30492; D(0)=0.13904 LONE 3 1 12 3 END BOND D 1 2 S 1 24 S 1 25 S 2 13 S 2 14 S 3 4 S 3 8 S 3 12 S 4 5 S 4 6 S 4 7 S 8 9 S 8 10 S 8 11 S 15 16 D 15 20 S 16 17 S 16 18 S 16 19 S 20 22 S 20 23 END END STR ! Wgt=1.10%; rhoNL=2.55320; D(0)=0.12222 LONE 8 1 12 3 END BOND S 1 2 S 1 15 S 1 24 S 1 25 S 2 3 S 2 13 S 2 14 D 3 4 S 3 12 S 4 5 S 4 6 S 8 9 S 8 10 S 8 11 S 15 16 S 15 20 S 16 17 S 16 18 S 16 19 S 20 21 S 20 22 S 20 23 END END STR ! Wgt=1.09%; rhoNL=2.29576; D(0)=0.11589 LONE 12 4 END BOND S 1 2 S 1 15 S 1 24 S 1 25 S 2 3 S 2 13 S 2 14 S 3 4 D 3 8 S 4 5 S 4 6 S 4 7 S 8 9 S 8 10 S 15 16 S 15 20 S 16 17 S 16 18 S 16 19 S 20 21 S 20 22 S 20 23 END END STR ! Wgt=1.03%; rhoNL=2.62193; D(0)=0.12385 LONE 12 3 22 1 END BOND S 1 15 S 1 24 S 1 25 S 2 3 S 2 13 S 2 14 S 3 4 S 3 8 S 3 12 S 4 5 S 4 6 S 4 7 S 8 9 S 8 10 S 8 11 S 15 16 D 15 20 S 16 17 S 16 18 S 16 19 S 20 21 S 20 23 END END STR ! Wgt=1.01%; rhoNL=2.75766; D(0)=0.12701 LONE 12 3 24 1 END BOND S 1 2 D 1 15 S 1 25 S 2 3 S 2 13 S 2 14 S 3 4 S 3 8 S 3 12 S 4 5 S 4 6 S 4 7 S 8 9 S 8 10 S 8 11 S 15 16 S 16 17 S 16 18 S 16 19 S 20 21 S 20 22 S 20 23 END END $END NBO analysis completed in 10.77 CPU seconds (11 wall seconds) Maximum scratch memory used by NBO was 55718232 words (425.10 MB) Maximum scratch memory used by G16NBO was 53572 words (0.41 MB) Opening RunExU unformatted file "/scratch/webmo-13362/556372/Gau-1978.EUF" Read unf file /scratch/webmo-13362/556372/Gau-1978.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C8H16Cl(+1) tertiary cation NAtoms= 25 NBasis= 171 NBsUse= 171 ICharg= 1 Multip= 1 NE= 80 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= 25 LenBuf= 4000 NRI=1 N= 25 Recovered energy= -774.495027215 dipole= -4.347688946613 -1.015096625607 0.491256792260 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C8H16Cl1(1+)\BESSELMAN\25-Dec- 2020\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Sol vent=Water) Geom=Connectivity\\C8H16Cl(+1) tertiary cation\\1,1\C\C,1, 1.571371326\C,2,1.541430759,1,113.6483257\C,3,1.52663052,2,114.0080776 ,1,-54.45911086,0\H,4,1.09318982,3,110.2998627,2,-176.8549318,0\H,4,1. 096562956,3,109.1206261,2,-58.05750163,0\H,4,1.092827621,3,112.3778287 ,2,62.40879609,0\C,3,1.530637029,2,108.959509,1,-179.9238782,0\H,8,1.0 93237354,3,110.4311862,2,-176.2647595,0\H,8,1.093496298,3,111.5177625, 2,-55.14830015,0\H,8,1.096100247,3,109.1780219,2,64.7974277,0\Cl,3,1.8 70060924,2,107.5755632,1,64.52192294,0\H,2,1.092788606,1,109.940996,3, 122.438994,0\H,2,1.095334703,1,108.9396692,3,-119.6785984,0\C,1,1.4660 98619,2,109.0039263,3,-174.2893216,0\C,15,1.463794885,1,119.9740945,2, -107.6683498,0\H,16,1.090855422,15,114.0047493,1,163.6858538,0\H,16,1. 107977922,15,104.6241401,1,-78.69492335,0\H,16,1.09514224,15,111.97146 25,1,34.56899151,0\C,15,1.465649422,1,120.5169812,2,72.2750445,0\H,20, 1.098943283,15,109.7467734,1,135.8600715,0\H,20,1.104285927,15,107.128 701,1,-111.657995,0\H,20,1.089677335,15,114.2030572,1,10.03890295,0\H, 1,1.091062095,2,109.9921722,3,63.54060471,0\H,1,1.097898082,2,106.9310 33,3,-56.59008628,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-774.495027 2\RMSD=4.360e-09\Dipole=-3.6634962,-1.2941462,-2.2534716\Quadrupole=3. 9262523,-6.9207142,2.9944619,-2.8413848,11.5089772,-0.0123625\PG=C01 [ X(C8H16Cl1)]\\@ The archive entry for this job was punched. THE RARE EARTHS PERPLEX US IN OUR RESEARCHES, BAFFLE US IN OUR SPECULATIONS, AND HAUNT US IN OUR VERY DREAMS. THEY STRETCH LIKE AN UNKNOWN BEFORE US, MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919 Job cpu time: 0 days 0 hours 8 minutes 1.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 41.8 seconds. File lengths (MBytes): RWF= 73 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Dec 25 06:13:32 2020.