Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513827/Gau-5906.inp" -scrdir="/scratch/webmo-13362/513827/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 5907. 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 24-Aug-2020 ****************************************** %NProcShared=6 Will use up to 6 processors via shared memory. ---------------------------------------------------------------- #N M06/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ---------------------------------------------------------------- 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-54/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ------------------------- m-toluyl chloride C8H7OCl ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 C 6 B8 7 A7 2 D6 0 O 9 B9 6 A8 7 D7 0 Cl 9 B10 6 A9 7 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 H 3 B13 2 A12 7 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.49953 B2 1.39894 B3 1.38903 B4 1.38894 B5 1.39455 B6 1.38892 B7 1.08915 B8 1.47524 B9 1.19011 B10 1.81909 B11 1.08661 B12 1.08808 B13 1.09084 B14 1.09582 B15 1.09776 B16 1.09844 A1 120.59619 A2 121.28095 A3 120.28274 A4 119.23258 A5 118.10448 A6 120.38043 A7 115.79769 A8 126.44164 A9 114.97466 A10 120.18013 A11 119.75703 A12 118.98999 A13 111.53849 A14 111.41857 A15 111.28805 D1 -179.5003 D2 -0.05713 D3 -0.02676 D4 0.14047 D5 179.82541 D6 179.97046 D7 -0.0497 D8 179.93116 D9 179.92501 D10 179.8712 D11 -179.80324 D12 -172.86078 D13 -52.28009 D14 67.00038 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 1.499525 3 6 0 1.204177 0.000000 2.211565 4 6 0 1.220801 -0.010353 3.600457 5 6 0 0.029860 -0.019809 4.315108 6 6 0 -1.180287 -0.018211 3.622069 7 6 0 -1.186768 -0.007681 2.221059 8 1 0 -2.145566 -0.005089 1.704385 9 6 0 -2.505515 -0.024918 4.270192 10 8 0 -3.561201 -0.021414 3.720750 11 17 0 -2.470969 -0.040533 6.088888 12 1 0 0.037085 -0.026740 5.401670 13 1 0 2.169903 -0.009392 4.132542 14 1 0 2.144882 0.009259 1.659377 15 1 0 -1.011398 0.126679 -0.402305 16 1 0 0.625226 0.808368 -0.400877 17 1 0 0.399905 -0.942135 -0.398798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499525 0.000000 3 C 2.518147 1.398944 0.000000 4 C 3.801809 2.429893 1.389030 0.000000 5 C 4.315257 2.815811 2.409213 1.388941 0.000000 6 C 3.809566 2.428704 2.770473 2.401198 1.394547 7 C 2.518250 1.388917 2.390977 2.774732 2.421853 8 H 2.740147 2.155329 3.387925 3.863618 3.398318 9 C 4.951037 3.735615 4.242685 3.786051 2.535777 10 O 5.150397 4.197196 4.998692 4.783527 3.639915 11 Cl 6.571293 5.212445 5.342469 4.452231 3.066084 12 H 5.401863 3.902413 3.396997 2.155416 1.086608 13 H 4.667598 3.411941 2.150085 1.088076 2.147842 14 H 2.711852 2.150851 1.090836 2.149908 3.395155 15 H 1.095821 2.157761 3.428869 4.585149 4.833183 16 H 1.097756 2.157752 2.795263 4.127431 4.825024 17 H 1.098445 2.156658 2.889372 4.187616 4.817523 6 7 8 9 10 6 C 0.000000 7 C 1.401065 0.000000 8 H 2.146963 1.089152 0.000000 9 C 1.475241 2.436870 2.591008 0.000000 10 O 2.382960 2.808414 2.463741 1.190114 0.000000 11 Cl 2.784161 4.075580 4.396705 1.819091 2.607114 12 H 2.156165 3.408000 4.293524 2.782995 3.971546 13 H 3.388869 3.862772 4.951690 4.677469 5.745891 14 H 3.861304 3.378708 4.290708 5.333265 6.067090 15 H 4.030521 2.632650 2.396213 4.907911 4.850052 16 H 4.486336 3.289956 3.573671 5.684610 5.933171 17 H 4.417919 3.202247 3.432324 5.575143 5.788675 11 12 13 14 15 11 Cl 0.000000 12 H 2.600538 0.000000 13 H 5.036463 2.481914 0.000000 14 H 6.397588 4.295214 2.473361 0.000000 15 H 6.655365 5.899913 5.541121 3.771794 0.000000 16 H 7.240449 5.891762 4.858667 2.681898 1.772919 17 H 7.151564 5.883452 4.953377 2.861150 1.770354 16 17 16 H 0.000000 17 H 1.764945 0.000000 Stoichiometry C8H7ClO Framework group C1[X(C8H7ClO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.400516 -1.165953 0.006013 2 6 0 2.182121 -0.291876 -0.002834 3 6 0 2.305484 1.101618 -0.003524 4 6 0 1.186603 1.924725 -0.001317 5 6 0 -0.088322 1.373618 0.000450 6 6 0 -0.230593 -0.013652 -0.000587 7 6 0 0.904047 -0.835582 -0.002870 8 1 0 0.764993 -1.915818 -0.005209 9 6 0 -1.529720 -0.712655 -0.001568 10 8 0 -1.698620 -1.890718 -0.004909 11 17 0 -2.987413 0.375554 0.003417 12 1 0 -0.967009 2.012856 0.000991 13 1 0 1.307508 3.006062 -0.002650 14 1 0 3.302542 1.544098 -0.006782 15 1 0 3.138679 -2.222396 -0.121239 16 1 0 4.095928 -0.892468 -0.798149 17 1 0 3.951533 -1.072466 0.951646 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4863580 0.6925250 0.5434878 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 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 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 168 symmetry adapted cartesian basis functions of A symmetry. There are 168 symmetry adapted basis functions of A symmetry. 168 basis functions, 332 primitive gaussians, 168 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 548.1531745655 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 4.18D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM06) = -844.199407151 A.U. after 16 cycles NFock= 16 Conv=0.41D-08 -V/T= 2.0064 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.71790 -19.26381 -10.41062 -10.29567 -10.28957 Alpha occ. eigenvalues -- -10.28519 -10.28447 -10.28260 -10.28138 -10.26815 Alpha occ. eigenvalues -- -9.58238 -7.29366 -7.28562 -7.28462 -1.10912 Alpha occ. eigenvalues -- -0.89772 -0.86102 -0.80685 -0.78809 -0.71463 Alpha occ. eigenvalues -- -0.66986 -0.62481 -0.57128 -0.53656 -0.50626 Alpha occ. eigenvalues -- -0.49073 -0.46628 -0.46257 -0.45645 -0.44263 Alpha occ. eigenvalues -- -0.44015 -0.40922 -0.38324 -0.38237 -0.37000 Alpha occ. eigenvalues -- -0.32967 -0.32821 -0.30498 -0.28532 -0.27379 Alpha virt. eigenvalues -- -0.06736 -0.01116 0.03361 0.03555 0.09472 Alpha virt. eigenvalues -- 0.11978 0.13933 0.14551 0.15536 0.17596 Alpha virt. eigenvalues -- 0.18448 0.19223 0.22039 0.26517 0.28006 Alpha virt. eigenvalues -- 0.28280 0.30700 0.33991 0.36936 0.39491 Alpha virt. eigenvalues -- 0.43307 0.45167 0.46020 0.49605 0.50498 Alpha virt. eigenvalues -- 0.52145 0.53071 0.53600 0.54462 0.55543 Alpha virt. eigenvalues -- 0.56910 0.58165 0.59896 0.60343 0.61363 Alpha virt. eigenvalues -- 0.63211 0.65053 0.67387 0.70280 0.71642 Alpha virt. eigenvalues -- 0.72737 0.73837 0.75188 0.77795 0.78243 Alpha virt. eigenvalues -- 0.79092 0.81414 0.83838 0.83976 0.86930 Alpha virt. eigenvalues -- 0.87570 0.88061 0.89600 0.90081 0.93563 Alpha virt. eigenvalues -- 0.95251 0.97847 0.99430 1.01204 1.03836 Alpha virt. eigenvalues -- 1.07419 1.11751 1.12011 1.14411 1.15401 Alpha virt. eigenvalues -- 1.18073 1.23572 1.28431 1.31365 1.33773 Alpha virt. eigenvalues -- 1.35680 1.35928 1.42769 1.43841 1.45406 Alpha virt. eigenvalues -- 1.45598 1.46982 1.54802 1.67385 1.70600 Alpha virt. eigenvalues -- 1.73906 1.76723 1.77388 1.81977 1.83684 Alpha virt. eigenvalues -- 1.85065 1.85648 1.86858 1.90988 1.96524 Alpha virt. eigenvalues -- 1.99108 2.01359 2.03945 2.08257 2.10256 Alpha virt. eigenvalues -- 2.12057 2.14366 2.22546 2.24864 2.27087 Alpha virt. eigenvalues -- 2.27781 2.29176 2.30092 2.38701 2.39644 Alpha virt. eigenvalues -- 2.52001 2.58264 2.60297 2.62069 2.64192 Alpha virt. eigenvalues -- 2.73899 2.75116 2.81692 2.85058 2.93003 Alpha virt. eigenvalues -- 2.99268 3.10317 3.37688 3.92895 4.04663 Alpha virt. eigenvalues -- 4.07190 4.08545 4.19216 4.21735 4.27559 Alpha virt. eigenvalues -- 4.34003 4.40597 4.67423 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.71790 -19.26381 -10.41062 -10.29567 -10.28957 1 1 C 1S -0.00000 0.00001 -0.00001 -0.00001 0.00689 2 2S -0.00000 0.00002 -0.00004 -0.00003 0.00024 3 2PX 0.00000 -0.00003 0.00002 0.00004 0.00016 4 2PY -0.00000 -0.00000 0.00001 -0.00003 -0.00003 5 2PZ -0.00000 0.00000 -0.00000 -0.00000 0.00003 6 3S 0.00001 0.00014 0.00031 -0.00077 0.00167 7 3PX -0.00000 -0.00005 -0.00017 0.00011 -0.00127 8 3PY 0.00001 -0.00001 0.00012 -0.00019 0.00023 9 3PZ 0.00000 -0.00001 0.00002 0.00003 -0.00016 10 4XX -0.00000 0.00002 -0.00000 0.00001 -0.00025 11 4YY 0.00000 -0.00000 0.00000 -0.00003 -0.00025 12 4ZZ -0.00000 0.00002 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0.00062 0.00014 -0.00000 133 4YY -0.00004 -0.00836 -0.00009 0.00015 -0.00000 134 4ZZ -0.00005 -0.00912 0.00072 0.00006 -0.00004 135 4XY 0.00003 0.00014 -0.00006 -0.00004 0.00000 136 4XZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 137 4YZ 0.00000 0.00000 -0.00000 0.00000 0.00000 138 11 Cl 1S 0.99599 0.00000 -0.00001 0.00000 -0.00000 139 2S 0.01521 -0.00000 -0.00002 -0.00001 -0.00000 140 2PX 0.00004 0.00003 -0.00003 0.00001 -0.00000 141 2PY -0.00002 0.00000 -0.00000 -0.00000 0.00000 142 2PZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 143 3S -0.02075 0.00004 -0.00004 -0.00002 -0.00001 144 3PX -0.00005 -0.00017 0.00023 -0.00006 0.00003 145 3PY 0.00002 -0.00001 -0.00007 0.00002 -0.00002 146 3PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 147 4S 0.00152 -0.00070 0.00297 0.00017 0.00019 148 4PX 0.00001 -0.00049 0.00172 0.00002 0.00010 149 4PY 0.00001 -0.00003 -0.00063 -0.00019 -0.00007 150 4PZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 151 5XX 0.00743 -0.00016 0.00006 -0.00004 0.00001 152 5YY 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0.98534 146 3PZ 0.00000 -0.11190 0.00000 -0.00000 -0.00000 147 4S 0.00000 0.00000 0.42706 0.00000 0.00000 148 4PX -0.00000 0.00000 0.00000 0.23268 0.00000 149 4PY -0.01395 0.00000 0.00000 0.00000 0.28972 150 4PZ 0.00000 -0.01664 0.00000 -0.00000 -0.00000 151 5XX 0.00000 0.00000 -0.00051 0.00000 0.00000 152 5YY 0.00000 0.00000 -0.00677 0.00000 0.00000 153 5ZZ 0.00000 0.00000 -0.00988 0.00000 0.00000 154 5XY 0.00000 0.00000 -0.00000 0.00000 0.00000 155 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 12 H 1S 0.00000 -0.00000 -0.00002 -0.00001 -0.00008 158 2S -0.00000 -0.00000 -0.00057 0.00100 0.00114 159 13 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 -0.00000 0.00000 0.00000 -0.00000 161 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2S -0.00000 0.00000 0.00000 -0.00000 0.00000 163 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 165 16 H 1S 0.00000 0.00000 -0.00000 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-0.00000 164 2S -0.00000 0.00000 0.00000 -0.00000 -0.00000 165 16 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 166 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 167 17 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 168 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 151 152 153 154 155 151 5XX 0.00305 152 5YY 0.00007 0.00146 153 5ZZ -0.00011 0.00013 0.00116 154 5XY -0.00000 -0.00000 0.00000 0.00310 155 5XZ 0.00000 -0.00000 0.00000 0.00000 0.00113 156 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 157 12 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 158 2S -0.00005 0.00003 -0.00002 0.00009 0.00000 159 13 H 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 160 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 161 14 H 1S 0.00000 -0.00000 0.00000 -0.00000 0.00000 162 2S 0.00000 -0.00000 0.00000 -0.00000 0.00000 163 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 0.00000 0.00000 165 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 167 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 156 157 158 159 160 156 5YZ 0.00049 157 12 H 1S 0.00000 0.21677 158 2S 0.00000 0.09428 0.11380 159 13 H 1S -0.00000 -0.00001 -0.00069 0.22072 160 2S -0.00000 -0.00077 -0.00287 0.09923 0.11825 161 14 H 1S -0.00000 -0.00000 -0.00000 -0.00001 -0.00078 162 2S -0.00000 -0.00000 -0.00015 -0.00074 -0.00302 163 15 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 164 2S -0.00000 -0.00000 -0.00000 0.00000 0.00000 165 16 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 166 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 167 17 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 168 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 161 162 163 164 165 161 14 H 1S 0.21989 162 2S 0.10306 0.13166 163 15 H 1S 0.00000 0.00000 0.21423 164 2S 0.00001 0.00003 0.09630 0.11218 165 16 H 1S -0.00000 0.00021 -0.00043 -0.00539 0.21374 166 2S 0.00012 0.00173 -0.00580 -0.01353 0.09819 167 17 H 1S -0.00000 0.00012 -0.00043 -0.00542 -0.00045 168 2S 0.00006 0.00100 -0.00590 -0.01376 -0.00635 166 167 168 166 2S 0.11732 167 17 H 1S -0.00633 0.21363 168 2S -0.01690 0.09752 0.11607 Gross orbital populations: 1 1 1 C 1S 1.98993 2 2S 0.65870 3 2PX 0.70892 4 2PY 0.71356 5 2PZ 0.71807 6 3S 0.69682 7 3PX 0.33855 8 3PY 0.36134 9 3PZ 0.38755 10 4XX 0.00119 11 4YY 0.00573 12 4ZZ 0.00511 13 4XY 0.00589 14 4XZ 0.00921 15 4YZ 0.00169 16 2 C 1S 1.99001 17 2S 0.70170 18 2PX 0.75536 19 2PY 0.76029 20 2PZ 0.55900 21 3S 0.45101 22 3PX 0.11827 23 3PY 0.08122 24 3PZ 0.38704 25 4XX 0.00689 26 4YY 0.00609 27 4ZZ -0.01923 28 4XY 0.01238 29 4XZ 0.00618 30 4YZ 0.00525 31 3 C 1S 1.99002 32 2S 0.70225 33 2PX 0.75436 34 2PY 0.76546 35 2PZ 0.55110 36 3S 0.52470 37 3PX 0.26291 38 3PY 0.20131 39 3PZ 0.41321 40 4XX 0.01255 41 4YY 0.00509 42 4ZZ -0.02041 43 4XY 0.01101 44 4XZ 0.00267 45 4YZ 0.00521 46 4 C 1S 1.98998 47 2S 0.69917 48 2PX 0.76446 49 2PY 0.75352 50 2PZ 0.56518 51 3S 0.51962 52 3PX 0.16251 53 3PY 0.27147 54 3PZ 0.42240 55 4XX 0.00386 56 4YY 0.01522 57 4ZZ -0.02019 58 4XY 0.00953 59 4XZ 0.00561 60 4YZ 0.00211 61 5 C 1S 1.99002 62 2S 0.70344 63 2PX 0.77169 64 2PY 0.75935 65 2PZ 0.54608 66 3S 0.51170 67 3PX 0.23412 68 3PY 0.24297 69 3PZ 0.40405 70 4XX 0.01074 71 4YY 0.00719 72 4ZZ -0.02066 73 4XY 0.01111 74 4XZ 0.00359 75 4YZ 0.00479 76 6 C 1S 1.98996 77 2S 0.69761 78 2PX 0.72166 79 2PY 0.77274 80 2PZ 0.61156 81 3S 0.46268 82 3PX 0.10880 83 3PY 0.09733 84 3PZ 0.43278 85 4XX 0.00679 86 4YY 0.00656 87 4ZZ -0.01808 88 4XY 0.01352 89 4XZ 0.00336 90 4YZ 0.00620 91 7 C 1S 1.99005 92 2S 0.70269 93 2PX 0.76553 94 2PY 0.75765 95 2PZ 0.55095 96 3S 0.52124 97 3PX 0.21781 98 3PY 0.28923 99 3PZ 0.40907 100 4XX 0.00457 101 4YY 0.01459 102 4ZZ -0.02054 103 4XY 0.00975 104 4XZ 0.00612 105 4YZ 0.00201 106 8 H 1S 0.52862 107 2S 0.28340 108 9 C 1S 1.99044 109 2S 0.72469 110 2PX 0.66891 111 2PY 0.73245 112 2PZ 0.49213 113 3S 0.44895 114 3PX 0.20891 115 3PY 0.11282 116 3PZ 0.28809 117 4XX 0.00395 118 4YY 0.01730 119 4ZZ -0.02700 120 4XY 0.04317 121 4XZ 0.00605 122 4YZ 0.02068 123 10 O 1S 1.99190 124 2S 0.91824 125 2PX 1.08781 126 2PY 0.93542 127 2PZ 0.84464 128 3S 1.02816 129 3PX 0.63749 130 3PY 0.41358 131 3PZ 0.53589 132 4XX -0.01028 133 4YY 0.00103 134 4ZZ -0.00541 135 4XY 0.00873 136 4XZ 0.00037 137 4YZ 0.01213 138 11 Cl 1S 1.99868 139 2S 1.98938 140 2PX 1.98971 141 2PY 1.99099 142 2PZ 1.99194 143 3S 1.46065 144 3PX 1.11327 145 3PY 1.22800 146 3PZ 1.27440 147 4S 0.51831 148 4PX 0.38731 149 4PY 0.49647 150 4PZ 0.63762 151 5XX 0.00382 152 5YY -0.00906 153 5ZZ -0.01575 154 5XY 0.00986 155 5XZ 0.00235 156 5YZ 0.00118 157 12 H 1S 0.52917 158 2S 0.27965 159 13 H 1S 0.53636 160 2S 0.29014 161 14 H 1S 0.53505 162 2S 0.30043 163 15 H 1S 0.52774 164 2S 0.28699 165 16 H 1S 0.52557 166 2S 0.28616 167 17 H 1S 0.52475 168 2S 0.28162 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.276971 0.339000 -0.067393 0.005824 0.000880 0.006397 2 C 0.339000 4.647037 0.543799 -0.017815 -0.032824 -0.025419 3 C -0.067393 0.543799 4.960460 0.536996 -0.044653 -0.039835 4 C 0.005824 -0.017815 0.536996 4.890889 0.517621 -0.015058 5 C 0.000880 -0.032824 -0.044653 0.517621 4.991501 0.532205 6 C 0.006397 -0.025419 -0.039835 -0.015058 0.532205 4.982500 7 C -0.049955 0.521153 -0.038598 -0.047713 -0.077560 0.487066 8 H -0.008142 -0.033661 0.005281 0.000193 0.005154 -0.038051 9 C -0.000253 0.006582 0.000638 0.005828 -0.038135 0.250915 10 O -0.000004 0.001392 -0.000012 -0.000056 0.003759 -0.076528 11 Cl 0.000002 0.000083 -0.000065 0.001322 -0.001189 -0.123726 12 H 0.000009 0.000516 0.003965 -0.036095 0.352912 -0.030039 13 H -0.000168 0.002606 -0.034408 0.360118 -0.033573 0.002427 14 H -0.006818 -0.044553 0.358345 -0.037483 0.004062 0.000686 15 H 0.371082 -0.030938 0.003796 -0.000145 -0.000007 0.000245 16 H 0.368166 -0.028460 -0.003571 0.000061 0.000012 -0.000146 17 H 0.366659 -0.027051 -0.003310 -0.000044 0.000022 -0.000158 7 8 9 10 11 12 1 C -0.049955 -0.008142 -0.000253 -0.000004 0.000002 0.000009 2 C 0.521153 -0.033661 0.006582 0.001392 0.000083 0.000516 3 C -0.038598 0.005281 0.000638 -0.000012 -0.000065 0.003965 4 C -0.047713 0.000193 0.005828 -0.000056 0.001322 -0.036095 5 C -0.077560 0.005154 -0.038135 0.003759 -0.001189 0.352912 6 C 0.487066 -0.038051 0.250915 -0.076528 -0.123726 -0.030039 7 C 5.092967 0.348645 -0.032324 0.001257 0.006515 0.004622 8 H 0.348645 0.527020 -0.010145 0.010601 0.000330 -0.000150 9 C -0.032324 -0.010145 4.764616 0.536648 0.257202 -0.009930 10 O 0.001257 0.010601 0.536648 8.000050 -0.077455 0.000073 11 Cl 0.006515 0.000330 0.257202 -0.077455 16.997768 0.008319 12 H 0.004622 -0.000150 -0.009930 0.000073 0.008319 0.519117 13 H 0.001038 0.000018 -0.000121 0.000000 0.000013 -0.004345 14 H 0.005141 -0.000150 0.000011 -0.000000 -0.000000 -0.000154 15 H -0.002556 0.004877 0.000005 0.000000 0.000000 -0.000000 16 H 0.001297 0.000066 0.000002 -0.000000 -0.000000 -0.000000 17 H -0.000259 0.000134 0.000003 -0.000000 -0.000000 -0.000000 13 14 15 16 17 1 C -0.000168 -0.006818 0.371082 0.368166 0.366659 2 C 0.002606 -0.044553 -0.030938 -0.028460 -0.027051 3 C -0.034408 0.358345 0.003796 -0.003571 -0.003310 4 C 0.360118 -0.037483 -0.000145 0.000061 -0.000044 5 C -0.033573 0.004062 -0.000007 0.000012 0.000022 6 C 0.002427 0.000686 0.000245 -0.000146 -0.000158 7 C 0.001038 0.005141 -0.002556 0.001297 -0.000259 8 H 0.000018 -0.000150 0.004877 0.000066 0.000134 9 C -0.000121 0.000011 0.000005 0.000002 0.000003 10 O 0.000000 -0.000000 0.000000 -0.000000 -0.000000 11 Cl 0.000013 -0.000000 0.000000 -0.000000 -0.000000 12 H -0.004345 -0.000154 -0.000000 -0.000000 -0.000000 13 H 0.537437 -0.004549 0.000002 -0.000002 -0.000000 14 H -0.004549 0.557670 0.000035 0.002057 0.001171 15 H 0.000002 0.000035 0.519002 -0.025157 -0.025515 16 H -0.000002 0.002057 -0.025157 0.527437 -0.030026 17 H -0.000000 0.001171 -0.025515 -0.030026 0.524741 Mulliken charges: 1 1 C -0.602257 2 C 0.178554 3 C -0.181435 4 C -0.164442 5 C -0.180186 6 C 0.086519 7 C -0.220735 8 H 0.187980 9 C 0.268456 10 O -0.399726 11 Cl -0.069120 12 H 0.191181 13 H 0.173507 14 H 0.164530 15 H 0.185275 16 H 0.188263 17 H 0.193633 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035085 2 C 0.178554 3 C -0.016905 4 C 0.009065 5 C 0.010996 6 C 0.086519 7 C -0.032754 9 C 0.268456 10 O -0.399726 11 Cl -0.069120 Electronic spatial extent (au): = 1942.3995 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1358 Y= 1.7312 Z= 0.0201 Tot= 4.4836 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.3684 YY= -62.2651 ZZ= -65.6698 XY= -3.3754 XZ= 0.0589 YZ= -0.0357 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3994 YY= 1.5027 ZZ= -1.9021 XY= -3.3754 XZ= 0.0589 YZ= -0.0357 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.1418 YYY= 11.6508 ZZZ= 0.2891 XYY= 8.0142 XXY= 6.0793 XXZ= 0.1382 XZZ= -7.5622 YZZ= -4.9370 YYZ= -0.1161 XYZ= -0.1688 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1822.0481 YYYY= -556.8378 ZZZZ= -72.5910 XXXY= -8.2314 XXXZ= -0.2290 YYYX= -7.8471 YYYZ= 0.5859 ZZZX= 1.1252 ZZZY= -0.3278 XXYY= -404.1868 XXZZ= -324.6226 YYZZ= -114.6603 XXYZ= -0.9822 YYXZ= -0.2875 ZZXY= 0.6875 N-N= 5.481531745655D+02 E-N=-3.081664244298D+03 KE= 8.387946593195D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.717896 136.902849 2 O -19.263806 28.999333 3 O -10.410621 15.848710 4 O -10.295674 15.839029 5 O -10.289571 15.839945 6 O -10.285188 15.839107 7 O -10.284473 15.839476 8 O -10.282597 15.840688 9 O -10.281376 15.842014 10 O -10.268145 15.840525 11 O -9.582381 21.596665 12 O -7.293662 20.528455 13 O -7.285619 20.550714 14 O -7.284617 20.547269 15 O -1.109116 2.712787 16 O -0.897721 1.560070 17 O -0.861016 2.671702 18 O -0.806850 1.682334 19 O -0.788089 1.648893 20 O -0.714634 1.488325 21 O -0.669859 1.699815 22 O -0.624807 1.456650 23 O -0.571281 1.785353 24 O -0.536561 1.409156 25 O -0.506263 1.537358 26 O -0.490733 1.840813 27 O -0.466284 1.697530 28 O -0.462571 1.497695 29 O -0.456454 1.650677 30 O -0.442632 1.026497 31 O -0.440152 1.292314 32 O -0.409218 1.200536 33 O -0.383240 1.116199 34 O -0.382371 1.491297 35 O -0.369999 1.454418 36 O -0.329673 2.340114 37 O -0.328214 2.310064 38 O -0.304983 2.552577 39 O -0.285323 1.238632 40 O -0.273792 1.180745 41 V -0.067360 1.648340 42 V -0.011156 1.376478 43 V 0.033612 2.484223 44 V 0.035553 1.727783 45 V 0.094716 1.016092 46 V 0.119777 1.007343 47 V 0.139327 1.031728 48 V 0.145507 1.432371 49 V 0.155358 1.171323 50 V 0.175961 1.228294 51 V 0.184477 1.269541 52 V 0.192226 1.332195 53 V 0.220387 1.761487 54 V 0.265174 1.795815 55 V 0.280059 1.706575 56 V 0.282801 1.784502 57 V 0.306996 1.571790 58 V 0.339907 1.765320 59 V 0.369360 1.972586 60 V 0.394912 1.836287 61 V 0.433068 2.411781 62 V 0.451672 2.544612 63 V 0.460197 2.287668 64 V 0.496054 2.010490 65 V 0.504977 2.524893 66 V 0.521453 2.502926 67 V 0.530709 2.118028 68 V 0.535997 2.048220 69 V 0.544619 1.921418 70 V 0.555432 2.072603 71 V 0.569102 2.141895 72 V 0.581647 2.304521 73 V 0.598961 1.948818 74 V 0.603428 2.465133 75 V 0.613633 2.128028 76 V 0.632108 2.040258 77 V 0.650534 2.264020 78 V 0.673870 2.722642 79 V 0.702804 2.574736 80 V 0.716421 2.360598 81 V 0.727374 2.223973 82 V 0.738373 2.649976 83 V 0.751881 2.287374 84 V 0.777952 2.611939 85 V 0.782433 2.633371 86 V 0.790919 3.106899 87 V 0.814135 2.545052 88 V 0.838377 2.452753 89 V 0.839764 2.493383 90 V 0.869300 2.507918 91 V 0.875699 2.506925 92 V 0.880612 2.762891 93 V 0.896004 2.692576 94 V 0.900809 2.663255 95 V 0.935631 2.402335 96 V 0.952514 2.665013 97 V 0.978470 2.756521 98 V 0.994296 2.556013 99 V 1.012042 2.671663 100 V 1.038355 3.149669 101 V 1.074190 2.627792 102 V 1.117510 2.340380 103 V 1.120108 2.671806 104 V 1.144108 2.571300 105 V 1.154015 2.539273 106 V 1.180726 2.589505 107 V 1.235719 2.400017 108 V 1.284310 2.818861 109 V 1.313651 2.496387 110 V 1.337731 2.548749 111 V 1.356805 2.550104 112 V 1.359282 2.626494 113 V 1.427692 2.727215 114 V 1.438411 2.644244 115 V 1.454060 2.700968 116 V 1.455981 2.768613 117 V 1.469823 2.682388 118 V 1.548023 2.854954 119 V 1.673848 2.974641 120 V 1.705999 3.253646 121 V 1.739064 2.892618 122 V 1.767230 3.110035 123 V 1.773881 3.205267 124 V 1.819771 3.262501 125 V 1.836844 3.092473 126 V 1.850652 3.124955 127 V 1.856475 3.086611 128 V 1.868581 3.412505 129 V 1.909881 3.279618 130 V 1.965237 3.134126 131 V 1.991078 3.594928 132 V 2.013588 3.568066 133 V 2.039450 3.456152 134 V 2.082571 3.450571 135 V 2.102564 3.538370 136 V 2.120573 3.381338 137 V 2.143661 3.621000 138 V 2.225464 3.763950 139 V 2.248640 3.548410 140 V 2.270874 3.688922 141 V 2.277807 3.614703 142 V 2.291765 3.669414 143 V 2.300925 3.848581 144 V 2.387013 3.719348 145 V 2.396440 4.472334 146 V 2.520009 4.003453 147 V 2.582635 3.883384 148 V 2.602972 4.306463 149 V 2.620691 4.308224 150 V 2.641920 3.961849 151 V 2.738990 4.592300 152 V 2.751161 4.593163 153 V 2.816918 4.597878 154 V 2.850578 4.649263 155 V 2.930027 4.768672 156 V 2.992685 5.015664 157 V 3.103174 5.140052 158 V 3.376883 5.348701 159 V 3.928948 10.357775 160 V 4.046630 10.332019 161 V 4.071898 10.330933 162 V 4.085451 10.390738 163 V 4.192160 10.794271 164 V 4.217349 13.062327 165 V 4.275593 11.463021 166 V 4.340034 10.631968 167 V 4.405971 10.667491 168 V 4.674226 10.515209 Total kinetic energy from orbitals= 8.387946593195D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/513827/Gau-5907.EIn" output file "/scratch/webmo-13362/513827/Gau-5907.EOu" message file "/scratch/webmo-13362/513827/Gau-5907.EMs" fchk file "/scratch/webmo-13362/513827/Gau-5907.EFC" mat. el file "/scratch/webmo-13362/513827/Gau-5907.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/513827/Gau-5907.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 55 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 55 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 55 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 144 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 144 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 144 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 165 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 17 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 34 to matrix element file. Write BOND TYPES from file 0 offset 0 length 34 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 17 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 17 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 17 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 17 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 17 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 68 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 17 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 17 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 17 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 17 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 17 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 17 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 17 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 17 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 51 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 51 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 14196 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 14196 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 14196 length 14196 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 14196 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 28224 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 42588 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 168 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 28224 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 14196 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 14196 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 14196 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 14196 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: m-toluyl chloride C8H7OCl NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.26811 2 C 1 s Val( 2s) 1.10101 -0.20548 3 C 1 s Ryd( 3s) 0.00026 1.32559 4 C 1 s Ryd( 4s) 0.00001 4.16370 5 C 1 px Val( 2p) 1.14885 -0.08817 6 C 1 px Ryd( 3p) 0.00158 0.55346 7 C 1 py Val( 2p) 1.20223 -0.10162 8 C 1 py Ryd( 3p) 0.00236 0.62337 9 C 1 pz Val( 2p) 1.25568 -0.11585 10 C 1 pz Ryd( 3p) 0.00036 0.62204 11 C 1 dxy Ryd( 3d) 0.00058 2.12312 12 C 1 dxz Ryd( 3d) 0.00094 2.08618 13 C 1 dyz Ryd( 3d) 0.00022 1.76871 14 C 1 dx2y2 Ryd( 3d) 0.00058 2.10473 15 C 1 dz2 Ryd( 3d) 0.00063 2.05960 16 C 2 s Cor( 1s) 2.00000 -10.28951 17 C 2 s Val( 2s) 0.88195 -0.07364 18 C 2 s Ryd( 3s) 0.00032 1.01630 19 C 2 s Ryd( 4s) 0.00007 4.22560 20 C 2 px Val( 2p) 1.07600 -0.02625 21 C 2 px Ryd( 3p) 0.00411 1.05221 22 C 2 py Val( 2p) 1.08003 -0.02575 23 C 2 py Ryd( 3p) 0.00394 0.99482 24 C 2 pz Val( 2p) 0.97848 -0.11327 25 C 2 pz Ryd( 3p) 0.00145 0.66564 26 C 2 dxy Ryd( 3d) 0.00062 2.39903 27 C 2 dxz Ryd( 3d) 0.00062 1.89407 28 C 2 dyz Ryd( 3d) 0.00047 1.90057 29 C 2 dx2y2 Ryd( 3d) 0.00079 2.44807 30 C 2 dz2 Ryd( 3d) 0.00048 2.26706 31 C 3 s Cor( 1s) 2.00000 -10.28443 32 C 3 s Val( 2s) 0.95895 -0.10727 33 C 3 s Ryd( 3s) 0.00057 1.20239 34 C 3 s Ryd( 4s) 0.00005 4.01506 35 C 3 px Val( 2p) 1.18025 -0.06621 36 C 3 px Ryd( 3p) 0.00478 1.05872 37 C 3 py Val( 2p) 1.08428 -0.02514 38 C 3 py Ryd( 3p) 0.00347 0.75455 39 C 3 pz Val( 2p) 0.96204 -0.12281 40 C 3 pz Ryd( 3p) 0.00037 0.60842 41 C 3 dxy Ryd( 3d) 0.00069 2.35606 42 C 3 dxz Ryd( 3d) 0.00038 1.78316 43 C 3 dyz Ryd( 3d) 0.00046 1.89809 44 C 3 dx2y2 Ryd( 3d) 0.00068 2.32696 45 C 3 dz2 Ryd( 3d) 0.00064 2.21834 46 C 4 s Cor( 1s) 2.00000 -10.28141 47 C 4 s Val( 2s) 0.96180 -0.11069 48 C 4 s Ryd( 3s) 0.00069 1.23359 49 C 4 s Ryd( 4s) 0.00004 3.96881 50 C 4 px Val( 2p) 1.06126 -0.01600 51 C 4 px Ryd( 3p) 0.00440 0.68374 52 C 4 py Val( 2p) 1.20344 -0.07178 53 C 4 py Ryd( 3p) 0.00550 1.09445 54 C 4 pz Val( 2p) 0.99450 -0.12228 55 C 4 pz Ryd( 3p) 0.00050 0.60241 56 C 4 dxy Ryd( 3d) 0.00061 2.35690 57 C 4 dxz Ryd( 3d) 0.00048 1.92486 58 C 4 dyz Ryd( 3d) 0.00036 1.76070 59 C 4 dx2y2 Ryd( 3d) 0.00071 2.31696 60 C 4 dz2 Ryd( 3d) 0.00063 2.22259 61 C 5 s Cor( 1s) 2.00000 -10.28514 62 C 5 s Val( 2s) 0.95745 -0.10397 63 C 5 s Ryd( 3s) 0.00060 1.27457 64 C 5 s Ryd( 4s) 0.00005 3.95643 65 C 5 px Val( 2p) 1.16704 -0.05924 66 C 5 px Ryd( 3p) 0.00465 0.99798 67 C 5 py Val( 2p) 1.10275 -0.03337 68 C 5 py Ryd( 3p) 0.00403 0.83058 69 C 5 pz Val( 2p) 0.95118 -0.12134 70 C 5 pz Ryd( 3p) 0.00063 0.60568 71 C 5 dxy Ryd( 3d) 0.00065 2.33581 72 C 5 dxz Ryd( 3d) 0.00043 1.81264 73 C 5 dyz Ryd( 3d) 0.00042 1.87258 74 C 5 dx2y2 Ryd( 3d) 0.00065 2.36807 75 C 5 dz2 Ryd( 3d) 0.00065 2.23638 76 C 6 s Cor( 1s) 2.00000 -10.29563 77 C 6 s Val( 2s) 0.90273 -0.08612 78 C 6 s Ryd( 3s) 0.00103 1.02648 79 C 6 s Ryd( 4s) 0.00008 4.19088 80 C 6 px Val( 2p) 1.08200 -0.05849 81 C 6 px Ryd( 3p) 0.00505 1.12117 82 C 6 py Val( 2p) 1.11346 -0.04264 83 C 6 py Ryd( 3p) 0.00434 1.11879 84 C 6 pz Val( 2p) 1.07405 -0.13329 85 C 6 pz Ryd( 3p) 0.00071 0.67305 86 C 6 dxy Ryd( 3d) 0.00079 2.47106 87 C 6 dxz Ryd( 3d) 0.00026 1.86267 88 C 6 dyz Ryd( 3d) 0.00057 1.90345 89 C 6 dx2y2 Ryd( 3d) 0.00069 2.42696 90 C 6 dz2 Ryd( 3d) 0.00048 2.27549 91 C 7 s Cor( 1s) 2.00000 -10.28259 92 C 7 s Val( 2s) 0.94887 -0.09379 93 C 7 s Ryd( 3s) 0.00063 1.25899 94 C 7 s Ryd( 4s) 0.00006 3.99678 95 C 7 px Val( 2p) 1.05387 -0.01412 96 C 7 px Ryd( 3p) 0.00373 0.77934 97 C 7 py Val( 2p) 1.20869 -0.07527 98 C 7 py Ryd( 3p) 0.00515 1.11959 99 C 7 pz Val( 2p) 0.95243 -0.12106 100 C 7 pz Ryd( 3p) 0.00056 0.60810 101 C 7 dxy Ryd( 3d) 0.00064 2.37927 102 C 7 dxz Ryd( 3d) 0.00050 1.92048 103 C 7 dyz Ryd( 3d) 0.00033 1.77239 104 C 7 dx2y2 Ryd( 3d) 0.00068 2.35339 105 C 7 dz2 Ryd( 3d) 0.00063 2.24845 106 H 8 s Val( 1s) 0.73861 0.07706 107 H 8 s Ryd( 2s) 0.00147 0.58896 108 C 9 s Cor( 1s) 2.00000 -10.41059 109 C 9 s Val( 2s) 0.87318 -0.17651 110 C 9 s Ryd( 3s) 0.00589 1.21427 111 C 9 s Ryd( 4s) 0.00020 3.59693 112 C 9 px Val( 2p) 0.92841 -0.09653 113 C 9 px Ryd( 3p) 0.00543 0.75770 114 C 9 py Val( 2p) 0.79151 -0.00410 115 C 9 py Ryd( 3p) 0.02350 0.79004 116 C 9 pz Val( 2p) 0.77535 -0.15506 117 C 9 pz Ryd( 3p) 0.00156 0.56877 118 C 9 dxy Ryd( 3d) 0.00444 2.37163 119 C 9 dxz Ryd( 3d) 0.00084 1.76761 120 C 9 dyz Ryd( 3d) 0.00263 2.05962 121 C 9 dx2y2 Ryd( 3d) 0.00172 2.34342 122 C 9 dz2 Ryd( 3d) 0.00075 2.12675 123 O 10 s Cor( 1s) 2.00000 -19.26364 124 O 10 s Val( 2s) 1.69261 -0.71706 125 O 10 s Ryd( 3s) 0.00101 1.89167 126 O 10 s Ryd( 4s) 0.00003 3.60552 127 O 10 px Val( 2p) 1.77700 -0.29783 128 O 10 px Ryd( 3p) 0.00285 1.17799 129 O 10 py Val( 2p) 1.61358 -0.33326 130 O 10 py Ryd( 3p) 0.00030 1.23656 131 O 10 pz Val( 2p) 1.40541 -0.28406 132 O 10 pz Ryd( 3p) 0.00100 1.00060 133 O 10 dxy Ryd( 3d) 0.00488 2.12746 134 O 10 dxz Ryd( 3d) 0.00015 1.81452 135 O 10 dyz Ryd( 3d) 0.00505 1.98139 136 O 10 dx2y2 Ryd( 3d) 0.00445 2.40076 137 O 10 dz2 Ryd( 3d) 0.00136 2.06206 138 Cl 11 s Cor( 1s) 2.00000 -101.65021 139 Cl 11 s Cor( 2s) 2.00000 -9.64979 140 Cl 11 s Val( 3s) 1.88351 -0.75290 141 Cl 11 s Ryd( 4s) 0.00163 0.65297 142 Cl 11 s Ryd( 5s) 0.00001 4.20748 143 Cl 11 px Cor( 2p) 1.99999 -7.29073 144 Cl 11 px Val( 3p) 1.56324 -0.29308 145 Cl 11 px Ryd( 4p) 0.00197 0.52087 146 Cl 11 py Cor( 2p) 1.99999 -7.28744 147 Cl 11 py Val( 3p) 1.75773 -0.30382 148 Cl 11 py Ryd( 4p) 0.00180 0.50785 149 Cl 11 pz Cor( 2p) 2.00000 -7.28559 150 Cl 11 pz Val( 3p) 1.90160 -0.32131 151 Cl 11 pz Ryd( 4p) 0.00068 0.49507 152 Cl 11 dxy Ryd( 3d) 0.00320 1.13463 153 Cl 11 dxz Ryd( 3d) 0.00113 0.91493 154 Cl 11 dyz Ryd( 3d) 0.00048 0.90680 155 Cl 11 dx2y2 Ryd( 3d) 0.00141 1.12639 156 Cl 11 dz2 Ryd( 3d) 0.00107 0.98112 157 H 12 s Val( 1s) 0.73678 0.07643 158 H 12 s Ryd( 2s) 0.00102 0.58268 159 H 13 s Val( 1s) 0.74922 0.07393 160 H 13 s Ryd( 2s) 0.00074 0.54183 161 H 14 s Val( 1s) 0.75609 0.06445 162 H 14 s Ryd( 2s) 0.00091 0.54916 163 H 15 s Val( 1s) 0.74915 0.07200 164 H 15 s Ryd( 2s) 0.00063 0.63846 165 H 16 s Val( 1s) 0.74547 0.06984 166 H 16 s Ryd( 2s) 0.00074 0.63011 167 H 17 s Val( 1s) 0.74258 0.07095 168 H 17 s Ryd( 2s) 0.00077 0.62851 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.71529 2.00000 4.70777 0.00753 6.71529 C 2 -0.02934 2.00000 4.01647 0.01288 6.02934 C 3 -0.19761 2.00000 4.18551 0.01210 6.19761 C 4 -0.23492 2.00000 4.22100 0.01393 6.23492 C 5 -0.19116 2.00000 4.17841 0.01275 6.19116 C 6 -0.18626 2.00000 4.17225 0.01401 6.18626 C 7 -0.17673 2.00000 4.16386 0.01288 6.17673 H 8 0.25992 0.00000 0.73861 0.00147 0.74008 C 9 0.58461 2.00000 3.36844 0.04695 5.41539 O 10 -0.50969 2.00000 6.48860 0.02109 8.50969 Cl 11 -0.11943 9.99997 7.10608 0.01338 17.11943 H 12 0.26220 0.00000 0.73678 0.00102 0.73780 H 13 0.25004 0.00000 0.74922 0.00074 0.74996 H 14 0.24299 0.00000 0.75609 0.00091 0.75701 H 15 0.25022 0.00000 0.74915 0.00063 0.74978 H 16 0.25379 0.00000 0.74547 0.00074 0.74621 H 17 0.25665 0.00000 0.74258 0.00077 0.74335 ==================================================================== * Total * 0.00000 27.99994 51.82627 0.17379 80.00000 Natural Population --------------------------------------------------------- Core 27.99994 ( 99.9998% of 28) Valence 51.82627 ( 99.6659% of 52) Natural Minimal Basis 79.82621 ( 99.7828% of 80) Natural Rydberg Basis 0.17379 ( 0.2172% of 80) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.10)2p( 3.61) C 2 [core]2s( 0.88)2p( 3.13)3p( 0.01) C 3 [core]2s( 0.96)2p( 3.23)3p( 0.01) C 4 [core]2s( 0.96)2p( 3.26)3p( 0.01) C 5 [core]2s( 0.96)2p( 3.22)3p( 0.01) C 6 [core]2s( 0.90)2p( 3.27)3p( 0.01) C 7 [core]2s( 0.95)2p( 3.21)3p( 0.01) H 8 1s( 0.74) C 9 [core]2s( 0.87)2p( 2.50)3s( 0.01)3p( 0.03)3d( 0.01) O 10 [core]2s( 1.69)2p( 4.80)3d( 0.02) Cl 11 [core]3s( 1.88)3p( 5.22)3d( 0.01) H 12 1s( 0.74) H 13 1s( 0.75) H 14 1s( 0.76) H 15 1s( 0.75) H 16 1s( 0.75) H 17 1s( 0.74) 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 75.79708 4.20292 14 18 0 8 4 5 2 2 1.78 76.33663 3.66337 14 18 0 8 3 5 3 2 1.65 76.99179 3.00821 14 19 0 7 2 5 4 2 1.64 77.56308 2.43692 14 20 0 6 1 5 5 2 1.63 78.22235 1.77765 14 21 0 5 0 5 6 2 1.60 78.22235 1.77765 14 21 0 5 0 5 7 2 1.63 78.22235 1.77765 14 21 0 5 0 5 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 27.99994 (100.000% of 28) Valence Lewis 50.22241 ( 96.582% of 52) ================== ============================= Total Lewis 78.22235 ( 97.778% of 80) ----------------------------------------------------- Valence non-Lewis 1.66149 ( 2.077% of 80) Rydberg non-Lewis 0.11616 ( 0.145% of 80) ================== ============================= Total non-Lewis 1.77765 ( 2.222% of 80) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 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. (2.00000) CR ( 1) C 5 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) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) C 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) O 10 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 10. (2.00000) CR ( 1)Cl 11 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 11. (2.00000) CR ( 2)Cl 11 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 12. (1.99999) CR ( 3)Cl 11 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 13. (1.99999) CR ( 4)Cl 11 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 14. (2.00000) CR ( 5)Cl 11 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 15. (1.97655) LP ( 1) O 10 s( 55.31%)p 0.81( 44.63%)d 0.00( 0.06%) 0.0000 0.7436 0.0085 0.0003 -0.1704 -0.0013 -0.6460 -0.0005 -0.0018 0.0000 -0.0103 0.0000 -0.0001 0.0180 0.0137 16. (1.78002) LP ( 2) O 10 s( 0.48%)p99.99( 99.24%)d 0.58( 0.28%) 0.0000 0.0688 0.0064 -0.0009 0.9798 0.0102 -0.1796 -0.0028 -0.0015 0.0000 0.0496 0.0001 -0.0001 0.0182 -0.0006 17. (1.99455) LP ( 1)Cl 11 s( 84.96%)p 0.18( 15.04%)d 0.00( 0.00%) 0.0000 0.0000 0.9217 0.0070 0.0003 0.0000 -0.3405 0.0077 0.0000 0.1853 -0.0057 0.0000 0.0010 0.0000 0.0030 0.0000 0.0000 -0.0021 0.0029 18. (1.96760) LP ( 2)Cl 11 s( 0.20%)p99.99( 99.77%)d 0.16( 0.03%) 0.0000 0.0000 0.0442 0.0078 -0.0002 0.0000 0.5672 0.0086 0.0000 0.8221 0.0083 0.0000 0.0020 0.0000 0.0083 0.0000 -0.0001 0.0159 -0.0017 19. (1.90297) LP ( 3)Cl 11 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 0.0000 0.0000 0.0032 0.0000 0.0000 -0.9996 -0.0135 0.0001 -0.0201 0.0113 0.0000 0.0001 20. (1.98319) BD ( 1) C 1- C 2 ( 48.89%) 0.6992* C 1 s( 29.25%)p 2.42( 70.70%)d 0.00( 0.05%) 0.0000 0.5407 -0.0128 0.0007 -0.6838 -0.0100 0.4892 0.0046 -0.0061 -0.0011 -0.0184 0.0002 -0.0001 0.0062 -0.0107 ( 51.11%) 0.7149* C 2 s( 31.93%)p 2.13( 68.03%)d 0.00( 0.04%) 0.0000 0.5651 0.0025 0.0014 0.6687 -0.0079 -0.4827 0.0045 0.0025 -0.0001 -0.0136 0.0002 -0.0002 0.0045 -0.0132 21. (1.99061) BD ( 1) C 1- H 15 ( 62.49%) 0.7905* C 1 s( 23.94%)p 3.18( 76.01%)d 0.00( 0.05%) 0.0000 0.4892 0.0024 -0.0004 -0.2130 0.0192 -0.8390 0.0024 -0.1024 0.0003 0.0104 0.0014 0.0044 -0.0167 -0.0112 ( 37.51%) 0.6124* H 15 s(100.00%) 1.0000 0.0003 22. (1.98230) BD ( 1) C 1- H 16 ( 62.62%) 0.7913* C 1 s( 23.48%)p 3.26( 76.46%)d 0.00( 0.05%) 0.0000 0.4846 0.0038 -0.0002 0.5473 0.0057 0.2222 -0.0163 -0.6445 0.0025 0.0072 -0.0180 -0.0088 0.0060 0.0074 ( 37.38%) 0.6114* H 16 s(100.00%) 1.0000 0.0009 23. (1.97892) BD ( 1) C 1- H 17 ( 62.74%) 0.7921* C 1 s( 23.33%)p 3.28( 76.61%)d 0.00( 0.05%) 0.0000 0.4830 0.0040 -0.0001 0.4315 0.0073 0.0796 -0.0138 0.7572 -0.0037 0.0025 0.0166 0.0044 0.0044 0.0150 ( 37.26%) 0.6104* H 17 s(100.00%) 1.0000 0.0012 24. (1.97611) BD ( 1) C 2- C 3 ( 50.63%) 0.7116* C 2 s( 33.69%)p 1.97( 66.27%)d 0.00( 0.05%) 0.0000 0.5804 -0.0015 -0.0008 0.0932 0.0205 0.8084 0.0045 0.0007 -0.0002 0.0023 0.0001 0.0001 -0.0166 -0.0136 ( 49.37%) 0.7026* C 3 s( 35.66%)p 1.80( 64.29%)d 0.00( 0.05%) 0.0000 0.5971 -0.0054 -0.0024 -0.0538 0.0216 -0.7996 -0.0103 0.0012 -0.0003 0.0046 0.0000 -0.0001 -0.0161 -0.0155 25. (1.97485) BD ( 1) C 2- C 7 ( 50.45%) 0.7103* C 2 s( 34.31%)p 1.91( 65.64%)d 0.00( 0.05%) 0.0000 0.5858 -0.0021 -0.0010 -0.7371 0.0019 -0.3355 -0.0217 0.0010 -0.0001 0.0114 -0.0001 -0.0001 0.0122 -0.0133 ( 49.55%) 0.7039* C 7 s( 36.33%)p 1.75( 63.62%)d 0.00( 0.05%) 0.0000 0.6027 -0.0094 -0.0013 0.7400 0.0168 0.2966 -0.0201 0.0010 -0.0004 0.0135 0.0001 0.0000 0.0095 -0.0151 26. (1.63810) BD ( 2) C 2- C 7 ( 50.97%) 0.7139* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0024 0.0004 0.0000 0.0010 0.0002 -0.0010 0.0000 -0.9997 0.0081 0.0000 0.0217 -0.0036 0.0000 0.0001 ( 49.03%) 0.7002* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0009 0.0000 0.0000 0.0001 0.0003 0.0014 -0.0002 -0.9998 -0.0024 0.0000 -0.0125 -0.0172 0.0000 0.0000 27. (1.98041) BD ( 1) C 3- C 4 ( 50.16%) 0.7082* C 3 s( 35.89%)p 1.78( 64.06%)d 0.00( 0.05%) 0.0000 0.5990 -0.0121 0.0002 -0.6320 0.0075 0.4897 0.0354 0.0013 0.0001 -0.0152 -0.0001 0.0000 0.0069 -0.0150 ( 49.84%) 0.7060* C 4 s( 35.50%)p 1.82( 64.45%)d 0.00( 0.05%) 0.0000 0.5958 -0.0096 -0.0006 0.6587 0.0332 -0.4574 0.0172 -0.0010 -0.0001 -0.0163 -0.0001 0.0000 0.0028 -0.0151 28. (1.65012) BD ( 2) C 3- C 4 ( 48.79%) 0.6985* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0005 -0.0002 0.0001 -0.0023 0.0002 -0.0010 -0.0003 -0.9998 0.0045 0.0000 0.0212 -0.0022 0.0001 -0.0001 ( 51.21%) 0.7156* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0002 -0.0001 0.0000 -0.0020 0.0001 -0.0009 0.0000 -0.9997 0.0096 0.0000 -0.0065 0.0197 0.0000 0.0000 29. (1.98235) BD ( 1) C 3- H 14 ( 62.27%) 0.7891* C 3 s( 28.39%)p 2.52( 71.56%)d 0.00( 0.05%) 0.0000 0.5326 0.0140 0.0018 0.7720 -0.0187 0.3453 0.0002 -0.0019 0.0001 0.0135 -0.0001 -0.0001 0.0121 -0.0141 ( 37.73%) 0.6142* H 14 s(100.00%) 1.0000 0.0021 30. (1.97906) BD ( 1) C 4- C 5 ( 49.71%) 0.7051* C 4 s( 35.40%)p 1.82( 64.54%)d 0.00( 0.05%) 0.0000 0.5949 -0.0095 -0.0006 -0.7449 -0.0283 -0.2987 0.0243 0.0017 0.0000 0.0136 -0.0001 0.0000 0.0097 -0.0153 ( 50.29%) 0.7091* C 5 s( 35.71%)p 1.80( 64.24%)d 0.00( 0.05%) 0.0000 0.5974 -0.0112 0.0006 0.7255 -0.0002 0.3389 0.0361 -0.0004 0.0000 0.0096 -0.0001 0.0000 0.0132 -0.0152 31. (1.98230) BD ( 1) C 4- H 13 ( 62.60%) 0.7912* C 4 s( 29.05%)p 2.44( 70.90%)d 0.00( 0.05%) 0.0000 0.5387 0.0152 0.0009 0.0943 -0.0025 0.8365 -0.0187 -0.0010 0.0000 0.0039 0.0000 -0.0001 -0.0170 -0.0136 ( 37.40%) 0.6115* H 13 s(100.00%) 1.0000 0.0018 32. (1.97581) BD ( 1) C 5- C 6 ( 48.46%) 0.6962* C 5 s( 34.79%)p 1.87( 65.15%)d 0.00( 0.05%) 0.0000 0.5898 -0.0075 -0.0022 -0.1124 -0.0211 -0.7990 -0.0062 0.0003 0.0000 0.0021 0.0000 0.0000 -0.0170 -0.0159 ( 51.54%) 0.7179* C 6 s( 35.87%)p 1.79( 64.09%)d 0.00( 0.04%) 0.0000 0.5989 -0.0055 -0.0014 0.0520 -0.0148 0.7987 0.0051 0.0015 0.0000 0.0016 0.0000 0.0000 -0.0149 -0.0123 33. (1.64536) BD ( 2) C 5- C 6 ( 45.16%) 0.6720* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0002 -0.0001 0.0000 -0.0008 0.0000 -0.0001 0.0000 -0.9998 -0.0014 0.0000 -0.0088 0.0196 0.0000 0.0001 ( 54.84%) 0.7406* C 6 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.0001 0.0019 0.0000 -0.9999 0.0018 0.0000 -0.0021 -0.0114 0.0000 0.0000 34. (1.98021) BD ( 1) C 5- H 12 ( 63.30%) 0.7956* C 5 s( 29.44%)p 2.39( 70.51%)d 0.00( 0.05%) 0.0000 0.5424 0.0139 0.0013 -0.6778 0.0178 0.4953 -0.0034 0.0006 0.0000 -0.0165 0.0000 0.0000 0.0054 -0.0137 ( 36.70%) 0.6058* H 12 s(100.00%) 1.0000 0.0029 35. (1.96714) BD ( 1) C 6- C 7 ( 51.35%) 0.7166* C 6 s( 34.50%)p 1.90( 65.46%)d 0.00( 0.04%) 0.0000 0.5874 -0.0015 -0.0010 0.6492 -0.0026 -0.4828 -0.0102 -0.0012 0.0000 -0.0142 -0.0001 0.0000 0.0030 -0.0136 ( 48.65%) 0.6975* C 7 s( 34.72%)p 1.88( 65.23%)d 0.00( 0.05%) 0.0000 0.5891 -0.0093 -0.0013 -0.6640 -0.0163 0.4593 -0.0118 0.0011 0.0001 -0.0164 -0.0001 0.0001 0.0031 -0.0155 36. (1.98229) BD ( 1) C 6- C 9 ( 51.39%) 0.7169* C 6 s( 29.57%)p 2.38( 70.37%)d 0.00( 0.06%) 0.0000 0.5438 -0.0002 0.0025 -0.7583 0.0032 -0.3584 0.0125 -0.0003 0.0000 0.0158 0.0000 0.0000 0.0111 -0.0135 ( 48.61%) 0.6972* C 9 s( 43.05%)p 1.32( 56.89%)d 0.00( 0.06%) 0.0000 0.6560 0.0116 -0.0039 0.6546 -0.0030 0.3747 0.0010 0.0005 0.0000 0.0193 0.0000 0.0000 0.0089 -0.0107 37. (1.98072) BD ( 1) C 7- H 8 ( 63.19%) 0.7949* C 7 s( 28.91%)p 2.46( 71.04%)d 0.00( 0.05%) 0.0000 0.5375 0.0140 0.0022 -0.1021 0.0017 -0.8365 0.0159 -0.0007 0.0001 0.0050 0.0000 0.0001 -0.0169 -0.0137 ( 36.81%) 0.6067* H 8 s(100.00%) 1.0000 0.0035 38. (1.99682) BD ( 1) C 9- O 10 ( 33.28%) 0.5769* C 9 s( 34.11%)p 1.93( 65.76%)d 0.00( 0.13%) 0.0000 0.5815 -0.0544 0.0062 -0.1253 -0.0260 -0.7977 -0.0699 -0.0017 -0.0002 0.0115 0.0000 0.0001 -0.0310 -0.0145 ( 66.72%) 0.8168* O 10 s( 44.21%)p 1.25( 55.46%)d 0.01( 0.33%) 0.0000 0.6647 -0.0159 -0.0004 0.0891 0.0023 0.7393 -0.0097 0.0026 0.0000 0.0136 0.0000 0.0003 -0.0487 -0.0270 39. (1.98565) BD ( 2) C 9- O 10 ( 32.21%) 0.5676* C 9 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0003 0.0000 0.0000 -0.0011 0.0000 0.0026 0.0000 -0.9985 -0.0025 0.0000 0.0082 0.0537 0.0002 0.0003 ( 67.79%) 0.8233* O 10 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0003 0.0000 0.0000 -0.0009 0.0000 0.0034 0.0000 -0.9980 0.0132 0.0000 -0.0096 -0.0602 -0.0002 -0.0003 40. (1.98839) BD ( 1) C 9-Cl 11 ( 41.05%) 0.6407* C 9 s( 22.79%)p 3.38( 77.01%)d 0.01( 0.21%) 0.0000 0.4763 0.0314 0.0017 -0.7433 0.0037 0.4647 -0.0400 0.0022 -0.0001 -0.0377 -0.0002 0.0001 0.0104 -0.0229 ( 58.95%) 0.7678*Cl 11 s( 14.91%)p 5.68( 84.73%)d 0.02( 0.36%) 0.0000 0.0000 0.3848 -0.0326 -0.0006 0.0000 0.7472 -0.0318 0.0000 -0.5358 0.0305 0.0000 -0.0025 0.0001 -0.0497 -0.0002 0.0002 0.0176 -0.0290 ---------------- non-Lewis ---------------------------------------------------- 41. (0.01511) BD*( 1) C 1- C 2 ( 51.11%) 0.7149* C 1 s( 29.25%)p 2.42( 70.70%)d 0.00( 0.05%) 0.0000 -0.5407 0.0128 -0.0007 0.6838 0.0100 -0.4892 -0.0046 0.0061 0.0011 0.0184 -0.0002 0.0001 -0.0062 0.0107 ( 48.89%) -0.6992* C 2 s( 31.93%)p 2.13( 68.03%)d 0.00( 0.04%) 0.0000 -0.5651 -0.0025 -0.0014 -0.6687 0.0079 0.4827 -0.0045 -0.0025 0.0001 0.0136 -0.0002 0.0002 -0.0045 0.0132 42. (0.00406) BD*( 1) C 1- H 15 ( 37.51%) 0.6124* C 1 s( 23.94%)p 3.18( 76.01%)d 0.00( 0.05%) 0.0000 -0.4892 -0.0024 0.0004 0.2130 -0.0192 0.8390 -0.0024 0.1024 -0.0003 -0.0104 -0.0014 -0.0044 0.0167 0.0112 ( 62.49%) -0.7905* H 15 s(100.00%) -1.0000 -0.0003 43. (0.00716) BD*( 1) C 1- H 16 ( 37.38%) 0.6114* C 1 s( 23.48%)p 3.26( 76.46%)d 0.00( 0.05%) 0.0000 -0.4846 -0.0038 0.0002 -0.5473 -0.0057 -0.2222 0.0163 0.6445 -0.0025 -0.0072 0.0180 0.0088 -0.0060 -0.0074 ( 62.62%) -0.7913* H 16 s(100.00%) -1.0000 -0.0009 44. (0.00841) BD*( 1) C 1- H 17 ( 37.26%) 0.6104* C 1 s( 23.33%)p 3.28( 76.61%)d 0.00( 0.05%) 0.0000 -0.4830 -0.0040 0.0001 -0.4315 -0.0073 -0.0796 0.0138 -0.7572 0.0037 -0.0025 -0.0166 -0.0044 -0.0044 -0.0150 ( 62.74%) -0.7921* H 17 s(100.00%) -1.0000 -0.0012 45. (0.02355) BD*( 1) C 2- C 3 ( 49.37%) 0.7026* C 2 s( 33.69%)p 1.97( 66.27%)d 0.00( 0.05%) 0.0000 -0.5804 0.0015 0.0008 -0.0932 -0.0205 -0.8084 -0.0045 -0.0007 0.0002 -0.0023 -0.0001 -0.0001 0.0166 0.0136 ( 50.63%) -0.7116* C 3 s( 35.66%)p 1.80( 64.29%)d 0.00( 0.05%) 0.0000 -0.5971 0.0054 0.0024 0.0538 -0.0216 0.7996 0.0103 -0.0012 0.0003 -0.0046 0.0000 0.0001 0.0161 0.0155 46. (0.02115) BD*( 1) C 2- C 7 ( 49.55%) 0.7039* C 2 s( 34.31%)p 1.91( 65.64%)d 0.00( 0.05%) 0.0000 -0.5858 0.0021 0.0010 0.7371 -0.0019 0.3355 0.0217 -0.0010 0.0001 -0.0114 0.0001 0.0001 -0.0122 0.0133 ( 50.45%) -0.7103* C 7 s( 36.33%)p 1.75( 63.62%)d 0.00( 0.05%) 0.0000 -0.6027 0.0094 0.0013 -0.7400 -0.0168 -0.2966 0.0201 -0.0010 0.0004 -0.0135 -0.0001 0.0000 -0.0095 0.0151 47. (0.29329) BD*( 2) C 2- C 7 ( 49.03%) 0.7002* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0024 0.0004 0.0000 0.0010 0.0002 -0.0010 0.0000 -0.9997 0.0081 0.0000 0.0217 -0.0036 0.0000 0.0001 ( 50.97%) -0.7139* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0009 0.0000 0.0000 0.0001 0.0003 0.0014 -0.0002 -0.9998 -0.0024 0.0000 -0.0125 -0.0172 0.0000 0.0000 48. (0.01428) BD*( 1) C 3- C 4 ( 49.84%) 0.7060* C 3 s( 35.89%)p 1.78( 64.06%)d 0.00( 0.05%) 0.0000 0.5990 -0.0121 0.0002 -0.6320 0.0075 0.4897 0.0354 0.0013 0.0001 -0.0152 -0.0001 0.0000 0.0069 -0.0150 ( 50.16%) -0.7082* C 4 s( 35.50%)p 1.82( 64.45%)d 0.00( 0.05%) 0.0000 0.5958 -0.0096 -0.0006 0.6587 0.0332 -0.4574 0.0172 -0.0010 -0.0001 -0.0163 -0.0001 0.0000 0.0028 -0.0151 49. (0.30705) BD*( 2) C 3- C 4 ( 51.21%) 0.7156* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0005 -0.0002 0.0001 -0.0023 0.0002 -0.0010 -0.0003 -0.9998 0.0045 0.0000 0.0212 -0.0022 0.0001 -0.0001 ( 48.79%) -0.6985* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0002 -0.0001 0.0000 -0.0020 0.0001 -0.0009 0.0000 -0.9997 0.0096 0.0000 -0.0065 0.0197 0.0000 0.0000 50. (0.01317) BD*( 1) C 3- H 14 ( 37.73%) 0.6142* C 3 s( 28.39%)p 2.52( 71.56%)d 0.00( 0.05%) 0.0000 -0.5326 -0.0140 -0.0018 -0.7720 0.0187 -0.3453 -0.0002 0.0019 -0.0001 -0.0135 0.0001 0.0001 -0.0121 0.0141 ( 62.27%) -0.7891* H 14 s(100.00%) -1.0000 -0.0021 51. (0.01490) BD*( 1) C 4- C 5 ( 50.29%) 0.7091* C 4 s( 35.40%)p 1.82( 64.54%)d 0.00( 0.05%) 0.0000 0.5949 -0.0095 -0.0006 -0.7449 -0.0283 -0.2987 0.0243 0.0017 0.0000 0.0136 -0.0001 0.0000 0.0097 -0.0153 ( 49.71%) -0.7051* C 5 s( 35.71%)p 1.80( 64.24%)d 0.00( 0.05%) 0.0000 0.5974 -0.0112 0.0006 0.7255 -0.0002 0.3389 0.0361 -0.0004 0.0000 0.0096 -0.0001 0.0000 0.0132 -0.0152 52. (0.01264) BD*( 1) C 4- H 13 ( 37.40%) 0.6115* C 4 s( 29.05%)p 2.44( 70.90%)d 0.00( 0.05%) 0.0000 -0.5387 -0.0152 -0.0009 -0.0943 0.0025 -0.8365 0.0187 0.0010 0.0000 -0.0039 0.0000 0.0001 0.0170 0.0136 ( 62.60%) -0.7912* H 13 s(100.00%) -1.0000 -0.0018 53. (0.02255) BD*( 1) C 5- C 6 ( 51.54%) 0.7179* C 5 s( 34.79%)p 1.87( 65.15%)d 0.00( 0.05%) 0.0000 0.5898 -0.0075 -0.0022 -0.1124 -0.0211 -0.7990 -0.0062 0.0003 0.0000 0.0021 0.0000 0.0000 -0.0170 -0.0159 ( 48.46%) -0.6962* C 6 s( 35.87%)p 1.79( 64.09%)d 0.00( 0.04%) 0.0000 0.5989 -0.0055 -0.0014 0.0520 -0.0148 0.7987 0.0051 0.0015 0.0000 0.0016 0.0000 0.0000 -0.0149 -0.0123 54. (0.37996) BD*( 2) C 5- C 6 ( 54.84%) 0.7406* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0002 -0.0001 0.0000 -0.0008 0.0000 -0.0001 0.0000 -0.9998 -0.0014 0.0000 -0.0088 0.0196 0.0000 0.0001 ( 45.16%) -0.6720* C 6 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.0001 0.0019 0.0000 -0.9999 0.0018 0.0000 -0.0021 -0.0114 0.0000 0.0000 55. (0.01581) BD*( 1) C 5- H 12 ( 36.70%) 0.6058* C 5 s( 29.44%)p 2.39( 70.51%)d 0.00( 0.05%) 0.0000 -0.5424 -0.0139 -0.0013 0.6778 -0.0178 -0.4953 0.0034 -0.0006 0.0000 0.0165 0.0000 0.0000 -0.0054 0.0137 ( 63.30%) -0.7956* H 12 s(100.00%) -1.0000 -0.0029 56. (0.02218) BD*( 1) C 6- C 7 ( 48.65%) 0.6975* C 6 s( 34.50%)p 1.90( 65.46%)d 0.00( 0.04%) 0.0000 -0.5874 0.0015 0.0010 -0.6492 0.0026 0.4828 0.0102 0.0012 0.0000 0.0142 0.0001 0.0000 -0.0030 0.0136 ( 51.35%) -0.7166* C 7 s( 34.72%)p 1.88( 65.23%)d 0.00( 0.05%) 0.0000 -0.5891 0.0093 0.0013 0.6640 0.0163 -0.4593 0.0118 -0.0011 -0.0001 0.0164 0.0001 -0.0001 -0.0031 0.0155 57. (0.06363) BD*( 1) C 6- C 9 ( 48.61%) 0.6972* C 6 s( 29.57%)p 2.38( 70.37%)d 0.00( 0.06%) 0.0000 -0.5438 0.0002 -0.0025 0.7583 -0.0032 0.3584 -0.0125 0.0003 0.0000 -0.0158 0.0000 0.0000 -0.0111 0.0135 ( 51.39%) -0.7169* C 9 s( 43.05%)p 1.32( 56.89%)d 0.00( 0.06%) 0.0000 -0.6560 -0.0116 0.0039 -0.6546 0.0030 -0.3747 -0.0010 -0.0005 0.0000 -0.0193 0.0000 0.0000 -0.0089 0.0107 58. (0.01490) BD*( 1) C 7- H 8 ( 36.81%) 0.6067* C 7 s( 28.91%)p 2.46( 71.04%)d 0.00( 0.05%) 0.0000 -0.5375 -0.0140 -0.0022 0.1021 -0.0017 0.8365 -0.0159 0.0007 -0.0001 -0.0050 0.0000 -0.0001 0.0169 0.0137 ( 63.19%) -0.7949* H 8 s(100.00%) -1.0000 -0.0035 59. (0.01732) BD*( 1) C 9- O 10 ( 66.72%) 0.8168* C 9 s( 34.11%)p 1.93( 65.76%)d 0.00( 0.13%) 0.0000 0.5815 -0.0544 0.0062 -0.1253 -0.0260 -0.7977 -0.0699 -0.0017 -0.0002 0.0115 0.0000 0.0001 -0.0310 -0.0145 ( 33.28%) -0.5769* O 10 s( 44.21%)p 1.25( 55.46%)d 0.01( 0.33%) 0.0000 0.6647 -0.0159 -0.0004 0.0891 0.0023 0.7393 -0.0097 0.0026 0.0000 0.0136 0.0000 0.0003 -0.0487 -0.0270 60. (0.20067) BD*( 2) C 9- O 10 ( 67.79%) 0.8233* C 9 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0003 0.0000 0.0000 -0.0011 0.0000 0.0026 0.0000 -0.9985 -0.0025 0.0000 0.0082 0.0537 0.0002 0.0003 ( 32.21%) -0.5676* O 10 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0003 0.0000 0.0000 -0.0009 0.0000 0.0034 0.0000 -0.9980 0.0132 0.0000 -0.0096 -0.0602 -0.0002 -0.0003 61. (0.18969) BD*( 1) C 9-Cl 11 ( 58.95%) 0.7678* C 9 s( 22.79%)p 3.38( 77.01%)d 0.01( 0.21%) 0.0000 0.4763 0.0314 0.0017 -0.7433 0.0037 0.4647 -0.0400 0.0022 -0.0001 -0.0377 -0.0002 0.0001 0.0104 -0.0229 ( 41.05%) -0.6407*Cl 11 s( 14.91%)p 5.68( 84.73%)d 0.02( 0.36%) 0.0000 0.0000 0.3848 -0.0326 -0.0006 0.0000 0.7472 -0.0318 0.0000 -0.5358 0.0305 0.0000 -0.0025 0.0001 -0.0497 -0.0002 0.0002 0.0176 -0.0290 62. (0.00272) RY ( 1) C 1 s( 0.01%)p99.99( 94.89%)d99.99( 5.10%) 0.0000 -0.0031 0.0102 0.0042 -0.0123 -0.5494 -0.0173 -0.8041 -0.0002 -0.0012 0.0603 -0.0026 -0.0040 0.2171 0.0155 63. (0.00063) RY ( 2) C 1 s( 0.02%)p99.99( 53.70%)d99.99( 46.28%) 0.0000 -0.0012 0.0121 0.0062 -0.0003 0.0266 -0.0001 -0.0165 -0.0154 -0.7320 -0.0208 0.6001 -0.3167 0.0051 0.0444 64. (0.00025) RY ( 3) C 1 s( 24.52%)p 3.02( 74.09%)d 0.06( 1.39%) 0.0000 -0.0116 0.4889 0.0776 -0.0208 0.7099 0.0130 -0.4861 -0.0002 0.0090 -0.0976 -0.0404 0.0208 -0.0049 0.0475 65. (0.00002) RY ( 4) C 1 s( 15.11%)p 2.18( 32.94%)d 3.44( 51.95%) 66. (0.00002) RY ( 5) C 1 s( 41.89%)p 0.40( 16.92%)d 0.98( 41.19%) 67. (0.00001) RY ( 6) C 1 s( 67.66%)p 0.21( 13.97%)d 0.27( 18.37%) 68. (0.00000) RY ( 7) C 1 s( 5.58%)p 1.01( 5.64%)d15.91( 88.78%) 69. (0.00000) RY ( 8) C 1 s( 24.09%)p 0.07( 1.63%)d 3.08( 74.29%) 70. (0.00000) RY ( 9) C 1 s( 12.56%)p 0.46( 5.78%)d 6.50( 81.66%) 71. (0.00000) RY (10) C 1 s( 8.56%)p 0.08( 0.65%)d10.60( 90.79%) 72. (0.00447) RY ( 1) C 2 s( 2.67%)p33.97( 90.84%)d 2.43( 6.49%) 0.0000 -0.0104 0.1632 -0.0019 0.0178 0.7658 -0.0125 -0.5670 0.0002 -0.0069 0.2419 -0.0004 0.0003 -0.0774 0.0188 73. (0.00330) RY ( 2) C 2 s( 0.33%)p99.99( 95.88%)d11.41( 3.79%) 0.0000 0.0013 0.0572 0.0065 -0.0105 0.5756 -0.0148 0.7919 0.0002 0.0028 0.0547 -0.0002 -0.0022 0.1866 0.0089 74. (0.00164) RY ( 3) C 2 s( 0.21%)p99.99( 84.94%)d71.80( 14.85%) 0.0000 0.0006 0.0453 -0.0036 -0.0002 -0.0037 0.0003 -0.0043 0.0157 0.9215 -0.0030 0.3567 -0.1445 0.0006 0.0183 75. (0.00053) RY ( 4) C 2 s( 0.01%)p89.95( 1.06%)d99.99( 98.92%) 0.0000 0.0001 0.0108 -0.0011 0.0005 -0.0052 0.0008 -0.0061 -0.0091 0.1024 0.0056 -0.5901 -0.8002 0.0255 0.0037 76. (0.00027) RY ( 5) C 2 s( 12.97%)p 0.32( 4.19%)d 6.39( 82.85%) 0.0000 0.0012 0.3527 -0.0728 0.0106 -0.1423 0.0215 -0.1431 0.0003 -0.0234 0.1591 0.0178 0.0205 0.8947 0.0429 77. (0.00020) RY ( 6) C 2 s( 71.18%)p 0.01( 0.49%)d 0.40( 28.33%) 0.0000 -0.0004 0.8390 -0.0886 -0.0134 -0.0210 -0.0014 0.0467 0.0001 -0.0458 -0.4652 0.0067 -0.0110 -0.2486 -0.0700 78. (0.00012) RY ( 7) C 2 s( 0.06%)p99.99( 13.76%)d99.99( 86.19%) 0.0000 -0.0002 0.0239 -0.0038 -0.0001 0.0019 0.0001 -0.0028 -0.0148 0.3706 -0.0169 -0.7234 0.5813 0.0049 -0.0195 79. (0.00008) RY ( 8) C 2 s( 87.28%)p 0.02( 1.70%)d 0.13( 11.02%) 80. (0.00001) RY ( 9) C 2 s( 17.97%)p 0.27( 4.81%)d 4.30( 77.22%) 81. (0.00000) RY (10) C 2 s( 7.38%)p 0.33( 2.45%)d12.22( 90.18%) 82. (0.00458) RY ( 1) C 3 s( 0.05%)p99.99( 93.51%)d99.99( 6.44%) 0.0000 0.0107 0.0201 -0.0002 -0.0305 -0.9171 -0.0127 -0.3048 0.0000 -0.0035 0.1944 -0.0006 -0.0011 0.1617 -0.0202 83. (0.00205) RY ( 2) C 3 s( 0.27%)p99.99( 96.75%)d11.12( 2.99%) 0.0000 -0.0114 0.0385 -0.0327 0.0119 -0.3117 -0.0268 0.9324 -0.0004 -0.0111 0.1036 0.0001 0.0006 -0.1380 0.0091 84. (0.00058) RY ( 3) C 3 s( 0.02%)p98.37( 1.60%)d99.99( 98.39%) 0.0000 0.0001 0.0120 -0.0043 -0.0003 0.0006 0.0001 -0.0032 -0.0107 -0.1259 0.0011 -0.3828 0.9150 -0.0035 0.0017 85. (0.00037) RY ( 4) C 3 s( 0.26%)p99.99( 88.77%)d42.32( 10.97%) 0.0000 0.0003 0.0477 -0.0177 -0.0010 0.0074 0.0012 -0.0145 0.0027 -0.9420 0.0056 0.3306 0.0078 -0.0172 0.0008 86. (0.00018) RY ( 5) C 3 s( 87.09%)p 0.01( 1.30%)d 0.13( 11.61%) 0.0000 0.0057 0.9057 -0.2250 -0.0199 0.0401 0.0077 -0.0927 -0.0004 0.0488 0.1844 -0.0259 -0.0188 -0.2757 0.0707 87. (0.00007) RY ( 6) C 3 s( 15.58%)p 0.12( 1.93%)d 5.30( 82.49%) 88. (0.00003) RY ( 7) C 3 s( 93.87%)p 0.00( 0.42%)d 0.06( 5.71%) 89. (0.00001) RY ( 8) C 3 s( 1.26%)p 5.04( 6.38%)d73.05( 92.36%) 90. (0.00000) RY ( 9) C 3 s( 0.04%)p99.99( 8.89%)d99.99( 91.07%) 91. (0.00000) RY (10) C 3 s( 1.62%)p 0.36( 0.59%)d60.38( 97.79%) 92. (0.00483) RY ( 1) C 4 s( 0.07%)p99.99( 93.93%)d90.71( 6.00%) 0.0000 -0.0134 0.0172 -0.0136 0.0038 0.1137 0.0351 0.9618 0.0000 -0.0020 -0.0563 -0.0004 0.0001 0.2379 0.0153 93. (0.00265) RY ( 2) C 4 s( 0.04%)p99.99( 98.95%)d26.93( 1.01%) 0.0000 0.0000 0.0187 -0.0051 0.0411 -0.9870 -0.0053 0.1162 -0.0001 0.0054 -0.0980 0.0011 -0.0003 -0.0226 0.0024 94. (0.00056) RY ( 3) C 4 s( 0.01%)p 1.00( 0.71%)d99.99( 99.28%) 0.0000 0.0000 0.0081 -0.0024 -0.0001 0.0019 -0.0002 0.0001 -0.0087 0.0837 -0.0013 0.9839 -0.1573 0.0004 -0.0035 95. (0.00041) RY ( 4) C 4 s( 0.03%)p99.99( 89.83%)d99.99( 10.14%) 0.0000 0.0000 0.0175 -0.0025 -0.0002 0.0060 -0.0004 0.0014 0.0042 0.9477 -0.0027 -0.1275 -0.2918 -0.0023 -0.0005 96. (0.00024) RY ( 5) C 4 s( 99.74%)p 0.00( 0.13%)d 0.00( 0.14%) 0.0000 0.0035 0.9919 -0.1164 -0.0035 0.0192 -0.0204 -0.0131 0.0000 -0.0172 -0.0065 -0.0058 0.0079 -0.0336 0.0094 97. (0.00010) RY ( 6) C 4 s( 0.16%)p 6.66( 1.05%)d99.99( 98.79%) 0.0000 0.0004 -0.0113 0.0381 -0.0258 0.0979 0.0032 -0.0159 0.0001 -0.0028 -0.9714 -0.0005 0.0029 -0.2099 0.0139 98. (0.00004) RY ( 7) C 4 s( 92.34%)p 0.00( 0.25%)d 0.08( 7.42%) 99. (0.00000) RY ( 8) C 4 s( 0.94%)p 3.35( 3.15%)d99.99( 95.91%) 100. (0.00000) RY ( 9) C 4 s( 0.34%)p27.22( 9.20%)d99.99( 90.47%) 101. (0.00000) RY (10) C 4 s( 6.39%)p 0.46( 2.96%)d14.18( 90.65%) 102. (0.00448) RY ( 1) C 5 s( 0.02%)p99.99( 94.90%)d99.99( 5.08%) 0.0000 0.0081 0.0014 0.0091 0.0238 0.8856 -0.0195 -0.4047 0.0000 -0.0003 -0.2112 -0.0004 0.0002 0.0763 -0.0192 103. (0.00260) RY ( 2) C 5 s( 0.03%)p99.99( 98.26%)d52.46( 1.70%) 0.0000 0.0126 -0.0113 0.0062 0.0214 -0.4279 0.0221 -0.8936 0.0000 -0.0007 -0.0347 0.0009 0.0015 0.1252 -0.0125 104. (0.00081) RY ( 3) C 5 s( 0.00%)p 1.00( 55.31%)d 0.81( 44.69%) 0.0000 0.0000 0.0007 -0.0004 0.0001 -0.0006 0.0000 -0.0017 -0.0105 0.7436 -0.0006 -0.2808 -0.6067 -0.0009 -0.0002 105. (0.00050) RY ( 4) C 5 s( 0.00%)p 1.00( 38.79%)d 1.58( 61.21%) 0.0000 0.0000 0.0008 -0.0008 0.0000 0.0009 0.0000 0.0006 0.0029 0.6228 0.0010 0.6210 0.4759 0.0010 -0.0010 106. (0.00022) RY ( 5) C 5 s( 88.08%)p 0.00( 0.24%)d 0.13( 11.67%) 0.0000 0.0043 0.9246 -0.1608 0.0215 -0.0310 -0.0018 -0.0319 0.0000 -0.0009 -0.1750 -0.0003 0.0009 -0.2922 0.0266 107. (0.00008) RY ( 6) C 5 s( 9.69%)p 0.16( 1.56%)d 9.16( 88.76%) 108. (0.00003) RY ( 7) C 5 s( 85.22%)p 0.01( 0.90%)d 0.16( 13.88%) 109. (0.00002) RY ( 8) C 5 s( 15.07%)p 0.28( 4.21%)d 5.36( 80.72%) 110. (0.00001) RY ( 9) C 5 s( 0.00%)p 1.00( 5.95%)d15.81( 94.05%) 111. (0.00000) RY (10) C 5 s( 1.95%)p 0.01( 0.02%)d50.32( 98.04%) 112. (0.00531) RY ( 1) C 6 s( 0.45%)p99.99( 94.30%)d11.79( 5.26%) 0.0000 -0.0080 0.0660 0.0063 -0.0062 -0.9482 -0.0134 0.2091 0.0000 0.0016 -0.1959 0.0001 0.0000 -0.1169 0.0229 113. (0.00433) RY ( 2) C 6 s( 4.06%)p23.04( 93.49%)d 0.61( 2.45%) 0.0000 0.0029 0.2014 0.0038 -0.0176 -0.1693 0.0005 -0.9518 0.0000 -0.0042 -0.0375 0.0000 0.0005 -0.1521 -0.0010 114. (0.00090) RY ( 3) C 6 s( 90.47%)p 0.03( 2.54%)d 0.08( 6.99%) 0.0000 0.0036 0.9506 -0.0313 0.0072 0.0497 0.0074 0.1489 0.0003 0.0251 0.0863 0.0071 -0.0230 0.2477 -0.0232 115. (0.00080) RY ( 4) C 6 s( 0.11%)p99.99( 41.60%)d99.99( 58.29%) 0.0000 0.0001 0.0325 -0.0013 0.0002 0.0013 0.0003 0.0084 -0.0092 -0.6449 0.0039 -0.1832 0.7411 0.0080 0.0017 116. (0.00065) RY ( 5) C 6 s( 0.00%)p 1.00( 56.47%)d 0.77( 43.53%) 0.0000 0.0000 0.0030 -0.0012 0.0000 -0.0001 0.0000 0.0038 0.0045 -0.7514 -0.0006 0.3267 -0.5732 -0.0002 -0.0011 117. (0.00021) RY ( 6) C 6 s( 2.76%)p 0.45( 1.24%)d34.79( 96.00%) 0.0000 0.0028 -0.0871 0.1414 -0.0117 0.0410 0.0140 -0.1020 0.0000 -0.0002 -0.7230 0.0072 0.0034 0.6604 0.0336 118. (0.00017) RY ( 7) C 6 s( 0.00%)p 1.00( 1.89%)d52.03( 98.11%) 0.0000 0.0001 0.0015 0.0012 -0.0002 0.0005 0.0001 0.0001 0.0056 -0.1372 -0.0062 -0.9271 -0.3485 0.0048 0.0023 119. (0.00008) RY ( 8) C 6 s( 85.32%)p 0.02( 1.32%)d 0.16( 13.36%) 120. (0.00003) RY ( 9) C 6 s( 13.83%)p 0.52( 7.17%)d 5.71( 79.00%) 121. (0.00000) RY (10) C 6 s( 3.07%)p 0.03( 0.08%)d31.53( 96.85%) 122. (0.00516) RY ( 1) C 7 s( 0.45%)p99.99( 95.85%)d 8.27( 3.70%) 0.0000 0.0084 0.0663 0.0030 -0.0011 0.4187 0.0284 0.8845 0.0000 -0.0013 0.0265 0.0008 0.0006 -0.1904 -0.0075 123. (0.00290) RY ( 2) C 7 s( 0.00%)p 1.00( 96.45%)d 0.04( 3.55%) 0.0000 0.0046 -0.0019 -0.0003 0.0216 -0.8973 0.0093 0.3983 -0.0003 -0.0129 0.1593 0.0004 0.0001 -0.0990 -0.0179 124. (0.00072) RY ( 3) C 7 s( 0.00%)p 1.00( 50.80%)d 0.97( 49.19%) 0.0000 -0.0001 0.0051 -0.0035 -0.0005 0.0079 -0.0001 -0.0049 -0.0038 -0.7127 -0.0003 0.6797 -0.1728 0.0033 -0.0010 125. (0.00042) RY ( 4) C 7 s( 0.26%)p99.99( 43.72%)d99.99( 56.02%) 0.0000 0.0001 0.0469 -0.0191 -0.0003 0.0060 0.0005 -0.0051 0.0135 -0.6610 -0.0001 -0.7326 -0.1533 0.0062 0.0034 126. (0.00024) RY ( 5) C 7 s( 96.28%)p 0.01( 0.70%)d 0.03( 3.02%) 0.0000 0.0049 0.9369 -0.2917 0.0056 -0.0456 0.0154 -0.0583 -0.0008 0.0348 -0.1332 0.0326 0.0161 -0.0687 0.0802 127. (0.00008) RY ( 6) C 7 s( 2.66%)p 0.55( 1.46%)d36.10( 95.88%) 128. (0.00003) RY ( 7) C 7 s( 75.70%)p 0.02( 1.67%)d 0.30( 22.62%) 129. (0.00002) RY ( 8) C 7 s( 18.38%)p 0.22( 4.00%)d 4.22( 77.62%) 130. (0.00001) RY ( 9) C 7 s( 0.06%)p96.73( 5.41%)d99.99( 94.53%) 131. (0.00000) RY (10) C 7 s( 6.26%)p 0.01( 0.09%)d14.96( 93.65%) 132. (0.00148) RY ( 1) H 8 s(100.00%) -0.0035 1.0000 133. (0.02226) RY ( 1) C 9 s( 9.07%)p 9.90( 89.77%)d 0.13( 1.15%) 0.0000 0.0610 0.2928 0.0354 -0.0376 0.1542 -0.0569 0.9324 -0.0001 0.0025 0.0925 0.0002 -0.0003 0.0542 0.0080 134. (0.00611) RY ( 2) C 9 s( 12.40%)p 1.28( 15.90%)d 5.78( 71.70%) 0.0000 -0.0038 0.3520 -0.0095 0.0343 -0.3934 -0.0242 0.0493 -0.0001 -0.0001 -0.8053 -0.0026 0.0023 -0.2286 -0.1275 135. (0.00487) RY ( 3) C 9 s( 7.33%)p10.54( 77.26%)d 2.10( 15.41%) 0.0000 0.0038 0.2671 0.0441 0.0259 0.8539 -0.0398 -0.2030 -0.0002 0.0005 -0.3503 -0.0008 -0.0005 0.1686 -0.0545 136. (0.00336) RY ( 4) C 9 s( 0.00%)p 1.00( 40.50%)d 1.47( 59.50%) 0.0000 0.0000 0.0001 0.0004 0.0001 0.0012 -0.0002 0.0015 0.0399 -0.6351 0.0011 -0.2070 0.7431 0.0023 0.0042 137. (0.00129) RY ( 5) C 9 s( 0.00%)p 1.00( 18.40%)d 4.44( 81.60%) 0.0000 0.0000 0.0003 0.0005 0.0000 -0.0002 -0.0001 -0.0011 0.0348 0.4275 -0.0011 0.7082 0.5608 0.0009 0.0018 138. (0.00088) RY ( 6) C 9 s( 34.06%)p 0.13( 4.27%)d 1.81( 61.67%) 0.0000 -0.0102 0.5819 0.0434 -0.0013 0.0676 -0.0001 -0.1953 0.0000 -0.0014 0.3975 0.0011 0.0008 -0.6769 0.0222 139. (0.00026) RY ( 7) C 9 s( 42.71%)p 0.26( 11.20%)d 1.08( 46.09%) 0.0000 -0.0031 0.6031 -0.2516 0.0018 -0.2684 -0.0436 -0.1951 -0.0001 0.0010 0.1913 -0.0008 -0.0013 0.6468 0.0772 140. (0.00011) RY ( 8) C 9 s( 87.09%)p 0.02( 1.90%)d 0.13( 11.01%) 0.0000 -0.0119 0.1088 0.9268 0.0073 -0.1212 -0.0023 -0.0652 -0.0001 -0.0029 0.0770 0.0024 -0.0013 0.1966 -0.2560 141. (0.00002) RY ( 9) C 9 s( 0.00%)p 1.00( 41.40%)d 1.42( 58.60%) 142. (0.00000) RY (10) C 9 s( 7.39%)p 0.01( 0.05%)d12.53( 92.56%) 143. (0.00278) RY ( 1) O 10 s( 0.28%)p99.99( 99.52%)d 0.72( 0.20%) 0.0000 0.0021 0.0469 -0.0237 0.0089 -0.9786 0.0011 0.1939 0.0000 0.0018 0.0381 0.0001 0.0001 -0.0201 -0.0117 144. (0.00096) RY ( 2) O 10 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%) 0.0000 0.0000 0.0021 0.0003 0.0000 0.0015 0.0000 -0.0024 0.0170 0.9977 0.0000 0.0122 -0.0651 0.0003 -0.0003 145. (0.00054) RY ( 3) O 10 s( 92.06%)p 0.05( 4.60%)d 0.04( 3.33%) 0.0000 0.0082 0.9595 -0.0022 -0.0021 0.0799 0.0289 0.1970 0.0001 -0.0017 -0.0325 -0.0001 -0.0011 0.1088 0.1429 146. (0.00010) RY ( 4) O 10 s( 7.09%)p 6.72( 47.69%)d 6.37( 45.22%) 147. (0.00004) RY ( 5) O 10 s( 57.09%)p 0.04( 2.28%)d 0.71( 40.63%) 148. (0.00003) RY ( 6) O 10 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 149. (0.00002) RY ( 7) O 10 s( 20.44%)p 0.78( 15.89%)d 3.12( 63.67%) 150. (0.00000) RY ( 8) O 10 s( 9.44%)p 3.11( 29.35%)d 6.49( 61.21%) 151. (0.00000) RY ( 9) O 10 s( 13.61%)p 0.10( 1.32%)d 6.25( 85.07%) 152. (0.00000) RY (10) O 10 s( 0.00%)p 1.00( 0.71%)d99.99( 99.29%) 153. (0.00234) RY ( 1)Cl 11 s( 17.40%)p 2.93( 50.92%)d 1.82( 31.68%) 0.0000 0.0000 0.0179 0.4151 -0.0367 0.0000 0.0562 0.5339 0.0000 -0.0500 -0.4674 0.0000 -0.0002 -0.0018 0.4714 0.0019 -0.0023 0.0656 0.3006 154. (0.00097) RY ( 2)Cl 11 s( 0.05%)p99.99( 51.96%)d99.99( 47.99%) 0.0000 0.0000 0.0026 0.0181 -0.0140 0.0000 0.0123 0.5151 0.0000 -0.0051 0.5040 0.0000 0.0000 0.0021 -0.0757 0.0000 0.0023 -0.6804 0.1062 155. (0.00088) RY ( 3)Cl 11 s( 0.00%)p 1.00( 36.91%)d 1.71( 63.09%) 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0025 0.0000 -0.0099 -0.6075 -0.0024 0.6126 -0.5056 -0.0018 -0.0037 156. (0.00011) RY ( 4)Cl 11 s( 5.83%)p 3.71( 21.64%)d12.44( 72.53%) 0.0000 0.0000 -0.0074 0.2384 -0.0377 0.0000 -0.0204 0.2647 0.0000 -0.0006 0.3820 0.0000 0.0000 0.0008 -0.4618 0.0006 -0.0009 0.6019 0.3869 157. (0.00004) RY ( 5)Cl 11 s( 0.02%)p99.99( 17.69%)d99.99( 82.29%) 158. (0.00004) RY ( 6)Cl 11 s( 57.34%)p 0.01( 0.68%)d 0.73( 41.98%) 159. (0.00002) RY ( 7)Cl 11 s( 4.77%)p 7.81( 37.23%)d12.17( 58.00%) 160. (0.00001) RY ( 8)Cl 11 s( 0.00%)p 1.00( 45.44%)d 1.20( 54.56%) 161. (0.00000) RY ( 9)Cl 11 s( 90.79%)p 0.06( 5.01%)d 0.05( 4.19%) 162. (0.00000) RY (10)Cl 11 s( 23.73%)p 1.39( 33.03%)d 1.82( 43.24%) 163. (0.00103) RY ( 1) H 12 s(100.00%) -0.0029 1.0000 164. (0.00075) RY ( 1) H 13 s(100.00%) -0.0018 1.0000 165. (0.00092) RY ( 1) H 14 s(100.00%) -0.0021 1.0000 166. (0.00063) RY ( 1) H 15 s(100.00%) -0.0003 1.0000 167. (0.00074) RY ( 1) H 16 s(100.00%) -0.0009 1.0000 168. (0.00077) RY ( 1) H 17 s(100.00%) -0.0012 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 ( 1) O 10 -- -- 90.1 254.3 -- -- -- -- 16. LP ( 2) O 10 -- -- 90.1 350.8 -- -- -- -- 18. LP ( 2)Cl 11 -- -- 89.9 53.0 -- -- -- -- 19. LP ( 3)Cl 11 -- -- 177.0 333.8 -- -- -- -- 24. BD ( 1) C 2- C 3 90.0 84.9 90.0 83.5 1.5 -- -- -- 25. BD ( 1) C 2- C 7 90.0 203.0 89.9 204.5 1.4 -- -- -- 26. BD ( 2) C 2- C 7 90.0 203.0 179.2 174.2 89.3 179.2 47.2 89.3 27. BD ( 1) C 3- C 4 89.9 143.7 89.9 142.0 1.6 90.1 325.4 1.7 28. BD ( 2) C 3- C 4 89.9 143.7 179.2 171.7 89.4 0.7 306.5 89.4 30. BD ( 1) C 4- C 5 89.9 203.4 89.9 201.7 1.7 90.0 25.0 1.6 32. BD ( 1) C 5- C 6 90.0 264.1 90.0 262.7 1.4 89.9 86.6 2.4 33. BD ( 2) C 5- C 6 90.0 264.1 179.3 282.1 89.3 0.3 77.9 89.6 35. BD ( 1) C 6- C 7 90.1 324.1 90.1 322.4 1.7 -- -- -- 36. BD ( 1) C 6- C 9 90.0 208.3 90.0 205.3 3.0 90.0 30.2 1.9 38. BD ( 1) C 9- O 10 90.2 261.8 -- -- -- 89.8 83.3 1.5 39. BD ( 2) C 9- O 10 90.2 261.8 178.0 256.1 87.9 0.5 71.4 89.3 40. BD ( 1) C 9-Cl 11 89.8 143.3 89.9 147.8 4.5 90.2 324.4 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 15. LP ( 1) O 10 57. BD*( 1) C 6- C 9 2.77 1.03 0.048 15. LP ( 1) O 10 61. BD*( 1) C 9-Cl 11 0.59 0.67 0.018 15. LP ( 1) O 10 133. RY ( 1) C 9 13.22 1.34 0.119 15. LP ( 1) O 10 147. RY ( 5) O 10 0.53 3.36 0.038 16. LP ( 2) O 10 57. BD*( 1) C 6- C 9 17.86 0.75 0.103 16. LP ( 2) O 10 61. BD*( 1) C 9-Cl 11 57.39 0.38 0.133 16. LP ( 2) O 10 134. RY ( 2) C 9 4.25 2.23 0.087 16. LP ( 2) O 10 135. RY ( 3) C 9 1.46 1.38 0.040 16. LP ( 2) O 10 139. RY ( 7) C 9 0.52 1.91 0.028 17. LP ( 1)Cl 11 57. BD*( 1) C 6- C 9 0.61 1.16 0.024 17. LP ( 1)Cl 11 135. RY ( 3) C 9 1.48 1.79 0.046 18. LP ( 2)Cl 11 55. BD*( 1) C 5- H 12 1.18 0.75 0.027 18. LP ( 2)Cl 11 57. BD*( 1) C 6- C 9 2.96 0.76 0.042 18. LP ( 2)Cl 11 59. BD*( 1) C 9- O 10 5.59 0.92 0.064 18. LP ( 2)Cl 11 133. RY ( 1) C 9 0.83 1.08 0.027 19. LP ( 3)Cl 11 60. BD*( 2) C 9- O 10 19.48 0.32 0.071 19. LP ( 3)Cl 11 136. RY ( 4) C 9 0.75 1.73 0.032 20. BD ( 1) C 1- C 2 45. BD*( 1) C 2- C 3 1.47 1.14 0.036 20. BD ( 1) C 1- C 2 46. BD*( 1) C 2- C 7 1.65 1.16 0.039 20. BD ( 1) C 1- C 2 48. BD*( 1) C 3- C 4 1.95 1.15 0.042 20. BD ( 1) C 1- C 2 56. BD*( 1) C 6- C 7 2.03 1.13 0.043 20. BD ( 1) C 1- C 2 82. RY ( 1) C 3 1.17 1.78 0.041 20. BD ( 1) C 1- C 2 122. RY ( 1) C 7 0.64 1.73 0.030 20. BD ( 1) C 1- C 2 123. RY ( 2) C 7 0.94 1.41 0.033 21. BD ( 1) C 1- H 15 45. BD*( 1) C 2- C 3 3.71 1.06 0.056 21. BD ( 1) C 1- H 15 73. RY ( 2) C 2 0.58 1.45 0.026 22. BD ( 1) C 1- H 16 46. BD*( 1) C 2- C 7 1.97 1.08 0.041 22. BD ( 1) C 1- H 16 47. BD*( 2) C 2- C 7 3.38 0.52 0.038 22. BD ( 1) C 1- H 16 74. RY ( 3) C 2 0.69 1.34 0.027 23. BD ( 1) C 1- H 17 46. BD*( 1) C 2- C 7 1.18 1.08 0.032 23. BD ( 1) C 1- H 17 47. BD*( 2) C 2- C 7 4.66 0.52 0.044 23. BD ( 1) C 1- H 17 74. RY ( 3) C 2 0.91 1.34 0.031 24. BD ( 1) C 2- C 3 41. BD*( 1) C 1- C 2 1.37 1.04 0.034 24. BD ( 1) C 2- C 3 42. BD*( 1) C 1- H 15 0.69 1.03 0.024 24. BD ( 1) C 2- C 3 46. BD*( 1) C 2- C 7 2.30 1.20 0.047 24. BD ( 1) C 2- C 3 48. BD*( 1) C 3- C 4 1.90 1.19 0.042 24. BD ( 1) C 2- C 3 50. BD*( 1) C 3- H 14 0.96 1.03 0.028 24. BD ( 1) C 2- C 3 52. BD*( 1) C 4- H 13 1.85 1.04 0.039 24. BD ( 1) C 2- C 3 58. BD*( 1) C 7- H 8 2.08 1.04 0.042 24. BD ( 1) C 2- C 3 62. RY ( 1) C 1 0.98 1.35 0.032 24. BD ( 1) C 2- C 3 92. RY ( 1) C 4 1.00 1.82 0.038 24. BD ( 1) C 2- C 3 93. RY ( 2) C 4 1.00 1.31 0.032 24. BD ( 1) C 2- C 3 123. RY ( 2) C 7 0.81 1.46 0.031 25. BD ( 1) C 2- C 7 41. BD*( 1) C 1- C 2 1.44 1.05 0.035 25. BD ( 1) C 2- C 7 45. BD*( 1) C 2- C 3 2.37 1.19 0.047 25. BD ( 1) C 2- C 7 50. BD*( 1) C 3- H 14 1.95 1.04 0.040 25. BD ( 1) C 2- C 7 56. BD*( 1) C 6- C 7 2.27 1.18 0.046 25. BD ( 1) C 2- C 7 57. BD*( 1) C 6- C 9 2.42 1.06 0.045 25. BD ( 1) C 2- C 7 58. BD*( 1) C 7- H 8 1.22 1.04 0.032 25. BD ( 1) C 2- C 7 62. RY ( 1) C 1 0.71 1.35 0.028 25. BD ( 1) C 2- C 7 82. RY ( 1) C 3 0.76 1.83 0.033 25. BD ( 1) C 2- C 7 113. RY ( 2) C 6 2.20 1.82 0.057 26. BD ( 2) C 2- C 7 43. BD*( 1) C 1- H 16 2.65 0.68 0.038 26. BD ( 2) C 2- C 7 44. BD*( 1) C 1- H 17 3.35 0.68 0.043 26. BD ( 2) C 2- C 7 49. BD*( 2) C 3- C 4 23.08 0.29 0.073 26. BD ( 2) C 2- C 7 54. BD*( 2) C 5- C 6 21.40 0.29 0.070 26. BD ( 2) C 2- C 7 63. RY ( 2) C 1 0.69 1.53 0.029 26. BD ( 2) C 2- C 7 84. RY ( 3) C 3 0.62 2.17 0.033 26. BD ( 2) C 2- C 7 85. RY ( 4) C 3 1.18 0.97 0.030 26. BD ( 2) C 2- C 7 115. RY ( 4) C 6 0.97 1.66 0.036 27. BD ( 1) C 3- C 4 41. BD*( 1) C 1- C 2 2.65 1.05 0.047 27. BD ( 1) C 3- C 4 45. BD*( 1) C 2- C 3 2.03 1.19 0.044 27. BD ( 1) C 3- C 4 50. BD*( 1) C 3- H 14 1.04 1.04 0.029 27. BD ( 1) C 3- C 4 51. BD*( 1) C 4- C 5 1.82 1.20 0.042 27. BD ( 1) C 3- C 4 52. BD*( 1) C 4- H 13 1.04 1.05 0.030 27. BD ( 1) C 3- C 4 55. BD*( 1) C 5- H 12 2.00 1.05 0.041 27. BD ( 1) C 3- C 4 72. RY ( 1) C 2 1.15 1.90 0.042 27. BD ( 1) C 3- C 4 73. RY ( 2) C 2 1.17 1.58 0.038 27. BD ( 1) C 3- C 4 102. RY ( 1) C 5 0.64 1.81 0.030 27. BD ( 1) C 3- C 4 103. RY ( 2) C 5 1.25 1.36 0.037 28. BD ( 2) C 3- C 4 47. BD*( 2) C 2- C 7 20.16 0.30 0.070 28. BD ( 2) C 3- C 4 54. BD*( 2) C 5- C 6 24.96 0.29 0.076 28. BD ( 2) C 3- C 4 105. RY ( 4) C 5 1.52 1.66 0.045 29. BD ( 1) C 3- H 14 45. BD*( 1) C 2- C 3 0.52 1.08 0.021 29. BD ( 1) C 3- H 14 46. BD*( 1) C 2- C 7 3.63 1.10 0.056 29. BD ( 1) C 3- H 14 48. BD*( 1) C 3- C 4 0.50 1.09 0.021 29. BD ( 1) C 3- H 14 51. BD*( 1) C 4- C 5 3.27 1.09 0.053 29. BD ( 1) C 3- H 14 72. RY ( 1) C 2 1.14 1.79 0.040 29. BD ( 1) C 3- H 14 92. RY ( 1) C 4 0.98 1.71 0.037 30. BD ( 1) C 4- C 5 48. BD*( 1) C 3- C 4 1.84 1.20 0.042 30. BD ( 1) C 4- C 5 50. BD*( 1) C 3- H 14 2.01 1.04 0.041 30. BD ( 1) C 4- C 5 52. BD*( 1) C 4- H 13 1.00 1.05 0.029 30. BD ( 1) C 4- C 5 53. BD*( 1) C 5- C 6 2.08 1.19 0.044 30. BD ( 1) C 4- C 5 55. BD*( 1) C 5- H 12 1.16 1.04 0.031 30. BD ( 1) C 4- C 5 57. BD*( 1) C 6- C 9 3.40 1.06 0.054 30. BD ( 1) C 4- C 5 82. RY ( 1) C 3 0.79 1.83 0.034 30. BD ( 1) C 4- C 5 83. RY ( 2) C 3 1.02 1.38 0.034 30. BD ( 1) C 4- C 5 112. RY ( 1) C 6 2.25 1.81 0.057 31. BD ( 1) C 4- H 13 45. BD*( 1) C 2- C 3 3.38 1.08 0.054 31. BD ( 1) C 4- H 13 48. BD*( 1) C 3- C 4 0.53 1.09 0.021 31. BD ( 1) C 4- H 13 51. BD*( 1) C 4- C 5 0.53 1.09 0.021 31. BD ( 1) C 4- H 13 53. BD*( 1) C 5- C 6 3.35 1.08 0.054 31. BD ( 1) C 4- H 13 82. RY ( 1) C 3 0.85 1.72 0.034 31. BD ( 1) C 4- H 13 102. RY ( 1) C 5 0.79 1.70 0.033 32. BD ( 1) C 5- C 6 51. BD*( 1) C 4- C 5 1.84 1.20 0.042 32. BD ( 1) C 5- C 6 52. BD*( 1) C 4- H 13 1.91 1.05 0.040 32. BD ( 1) C 5- C 6 55. BD*( 1) C 5- H 12 1.17 1.05 0.031 32. BD ( 1) C 5- C 6 56. BD*( 1) C 6- C 7 3.10 1.18 0.054 32. BD ( 1) C 5- C 6 57. BD*( 1) C 6- C 9 1.63 1.06 0.037 32. BD ( 1) C 5- C 6 58. BD*( 1) C 7- H 8 1.70 1.05 0.038 32. BD ( 1) C 5- C 6 59. BD*( 1) C 9- O 10 1.45 1.22 0.038 32. BD ( 1) C 5- C 6 92. RY ( 1) C 4 1.07 1.83 0.039 32. BD ( 1) C 5- C 6 93. RY ( 2) C 4 0.98 1.31 0.032 32. BD ( 1) C 5- C 6 122. RY ( 1) C 7 0.73 1.78 0.032 32. BD ( 1) C 5- C 6 135. RY ( 3) C 9 0.92 1.70 0.035 33. BD ( 2) C 5- C 6 47. BD*( 2) C 2- C 7 21.24 0.31 0.072 33. BD ( 2) C 5- C 6 49. BD*( 2) C 3- C 4 19.12 0.30 0.068 33. BD ( 2) C 5- C 6 60. BD*( 2) C 9- O 10 25.77 0.27 0.075 33. BD ( 2) C 5- C 6 95. RY ( 4) C 4 1.68 0.97 0.036 33. BD ( 2) C 5- C 6 124. RY ( 3) C 7 1.65 1.52 0.045 33. BD ( 2) C 5- C 6 137. RY ( 5) C 9 0.94 1.97 0.038 34. BD ( 1) C 5- H 12 48. BD*( 1) C 3- C 4 3.18 1.09 0.053 34. BD ( 1) C 5- H 12 51. BD*( 1) C 4- C 5 0.64 1.09 0.024 34. BD ( 1) C 5- H 12 53. BD*( 1) C 5- C 6 0.64 1.08 0.023 34. BD ( 1) C 5- H 12 56. BD*( 1) C 6- C 7 3.81 1.07 0.057 34. BD ( 1) C 5- H 12 57. BD*( 1) C 6- C 9 0.52 0.95 0.020 34. BD ( 1) C 5- H 12 92. RY ( 1) C 4 1.01 1.71 0.037 34. BD ( 1) C 5- H 12 112. RY ( 1) C 6 0.97 1.70 0.036 35. BD ( 1) C 6- C 7 41. BD*( 1) C 1- C 2 2.76 1.04 0.048 35. BD ( 1) C 6- C 7 46. BD*( 1) C 2- C 7 2.10 1.20 0.045 35. BD ( 1) C 6- C 7 53. BD*( 1) C 5- C 6 3.04 1.19 0.054 35. BD ( 1) C 6- C 7 55. BD*( 1) C 5- H 12 1.94 1.04 0.040 35. BD ( 1) C 6- C 7 57. BD*( 1) C 6- C 9 1.82 1.06 0.039 35. BD ( 1) C 6- C 7 58. BD*( 1) C 7- H 8 1.07 1.04 0.030 35. BD ( 1) C 6- C 7 61. BD*( 1) C 9-Cl 11 3.18 0.69 0.042 35. BD ( 1) C 6- C 7 72. RY ( 1) C 2 1.26 1.90 0.044 35. BD ( 1) C 6- C 7 73. RY ( 2) C 2 1.37 1.57 0.041 35. BD ( 1) C 6- C 7 102. RY ( 1) C 5 0.63 1.81 0.030 35. BD ( 1) C 6- C 7 133. RY ( 1) C 9 1.34 1.37 0.038 36. BD ( 1) C 6- C 9 46. BD*( 1) C 2- C 7 1.91 1.23 0.043 36. BD ( 1) C 6- C 9 51. BD*( 1) C 4- C 5 1.41 1.22 0.037 36. BD ( 1) C 6- C 9 53. BD*( 1) C 5- C 6 2.00 1.21 0.044 36. BD ( 1) C 6- C 9 56. BD*( 1) C 6- C 7 1.00 1.20 0.031 36. BD ( 1) C 6- C 9 59. BD*( 1) C 9- O 10 0.56 1.24 0.023 36. BD ( 1) C 6- C 9 102. RY ( 1) C 5 1.44 1.84 0.046 36. BD ( 1) C 6- C 9 122. RY ( 1) C 7 1.49 1.80 0.046 36. BD ( 1) C 6- C 9 143. RY ( 1) O 10 1.24 1.81 0.042 37. BD ( 1) C 7- H 8 45. BD*( 1) C 2- C 3 3.65 1.07 0.056 37. BD ( 1) C 7- H 8 46. BD*( 1) C 2- C 7 0.78 1.09 0.026 37. BD ( 1) C 7- H 8 53. BD*( 1) C 5- C 6 3.75 1.08 0.057 37. BD ( 1) C 7- H 8 56. BD*( 1) C 6- C 7 0.57 1.06 0.022 37. BD ( 1) C 7- H 8 57. BD*( 1) C 6- C 9 0.52 0.94 0.020 37. BD ( 1) C 7- H 8 72. RY ( 1) C 2 1.19 1.78 0.041 37. BD ( 1) C 7- H 8 112. RY ( 1) C 6 0.78 1.69 0.032 38. BD ( 1) C 9- O 10 53. BD*( 1) C 5- C 6 0.89 1.56 0.033 38. BD ( 1) C 9- O 10 57. BD*( 1) C 6- C 9 1.00 1.43 0.034 39. BD ( 2) C 9- O 10 54. BD*( 2) C 5- C 6 4.92 0.45 0.042 39. BD ( 2) C 9- O 10 155. RY ( 3)Cl 11 0.56 1.14 0.022 40. BD ( 1) C 9-Cl 11 56. BD*( 1) C 6- C 7 2.35 1.17 0.047 40. BD ( 1) C 9-Cl 11 57. BD*( 1) C 6- C 9 0.77 1.05 0.025 40. BD ( 1) C 9-Cl 11 61. BD*( 1) C 9-Cl 11 0.72 0.69 0.020 40. BD ( 1) C 9-Cl 11 112. RY ( 1) C 6 0.53 1.79 0.027 40. BD ( 1) C 9-Cl 11 113. RY ( 2) C 6 0.68 1.81 0.031 40. BD ( 1) C 9-Cl 11 143. RY ( 1) O 10 1.25 1.77 0.042 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C8H7OCl) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.26811 2. CR ( 1) C 2 2.00000 -10.28951 3. CR ( 1) C 3 2.00000 -10.28443 4. CR ( 1) C 4 2.00000 -10.28141 5. CR ( 1) C 5 2.00000 -10.28514 6. CR ( 1) C 6 2.00000 -10.29563 7. CR ( 1) C 7 2.00000 -10.28259 8. CR ( 1) C 9 2.00000 -10.41059 9. CR ( 1) O 10 2.00000 -19.26364 10. CR ( 1)Cl 11 2.00000 -101.65021 11. CR ( 2)Cl 11 2.00000 -9.64979 12. CR ( 3)Cl 11 1.99999 -7.29073 13. CR ( 4)Cl 11 1.99999 -7.28744 14. CR ( 5)Cl 11 2.00000 -7.28559 15. LP ( 1) O 10 1.97655 -0.58757 133(v),57(v),61(v),147(g) 16. LP ( 2) O 10 1.78002 -0.30294 61(v),57(v),134(v),135(v) 139(v) 17. LP ( 1)Cl 11 1.99455 -0.71494 135(v),57(v) 18. LP ( 2)Cl 11 1.96760 -0.32062 59(v),57(v),55(r),133(v) 19. LP ( 3)Cl 11 1.90297 -0.32151 60(v),136(v) 20. BD ( 1) C 1- C 2 1.98319 -0.56590 56(v),48(v),46(g),45(g) 82(v),123(v),122(v) 21. BD ( 1) C 1- H 15 1.99061 -0.48866 45(v),73(v) 22. BD ( 1) C 1- H 16 1.98230 -0.48804 47(v),46(v),74(v) 23. BD ( 1) C 1- H 17 1.97892 -0.48722 47(v),46(v),74(v) 24. BD ( 1) C 2- C 3 1.97611 -0.61212 46(g),58(v),48(g),52(v) 41(g),92(v),93(v),62(v) 50(g),123(v),42(v) 25. BD ( 1) C 2- C 7 1.97485 -0.61509 57(v),45(g),56(g),113(v) 50(v),41(g),58(g),82(v) 62(v) 26. BD ( 2) C 2- C 7 1.63810 -0.26724 49(v),54(v),44(v),43(v) 85(v),115(v),63(v),84(v) 27. BD ( 1) C 3- C 4 1.98041 -0.61663 41(v),45(g),55(v),51(g) 103(v),73(v),72(v),52(g) 50(g),102(v) 28. BD ( 2) C 3- C 4 1.65012 -0.27072 54(v),47(v),105(v) 29. BD ( 1) C 3- H 14 1.98235 -0.50652 46(v),51(v),72(v),92(v) 45(g),48(g) 30. BD ( 1) C 4- C 5 1.97906 -0.61615 57(v),112(v),53(g),50(v) 48(g),55(g),83(v),52(g) 82(v) 31. BD ( 1) C 4- H 13 1.98230 -0.50575 45(v),53(v),82(v),102(v) 51(g),48(g) 32. BD ( 1) C 5- C 6 1.97581 -0.62074 56(g),52(v),51(g),58(v) 57(g),59(v),55(g),92(v) 93(v),135(v),122(v) 33. BD ( 2) C 5- C 6 1.64536 -0.27429 60(v),47(v),49(v),95(v) 124(v),137(v) 34. BD ( 1) C 5- H 12 1.98021 -0.50667 56(v),48(v),92(v),112(v) 53(g),51(g),57(v) 35. BD ( 1) C 6- C 7 1.96714 -0.61201 61(v),53(g),41(v),46(g) 55(v),57(g),73(v),133(v) 72(v),58(g),102(v) 36. BD ( 1) C 6- C 9 1.98229 -0.63992 53(g),46(v),122(v),102(v) 51(v),143(v),56(g),59(g) 37. BD ( 1) C 7- H 8 1.98072 -0.50088 53(v),45(v),72(v),112(v) 46(g),56(g),57(v) 38. BD ( 1) C 9- O 10 1.99682 -0.98435 57(g),53(v) 39. BD ( 2) C 9- O 10 1.98565 -0.43187 54(v),155(v) 40. BD ( 1) C 9-Cl 11 1.98839 -0.60341 56(v),143(v),57(g),61(g) 113(v),112(v) ------ non-Lewis ---------------------------------- 41. BD*( 1) C 1- C 2 0.01511 0.43259 42. BD*( 1) C 1- H 15 0.00406 0.41575 43. BD*( 1) C 1- H 16 0.00716 0.41229 44. BD*( 1) C 1- H 17 0.00841 0.41242 45. BD*( 1) C 2- C 3 0.02355 0.57167 46. BD*( 1) C 2- C 7 0.02115 0.59231 47. BD*( 2) C 2- C 7 0.29329 0.03412 48. BD*( 1) C 3- C 4 0.01428 0.58258 49. BD*( 2) C 3- C 4 0.30705 0.02600 50. BD*( 1) C 3- H 14 0.01317 0.42084 51. BD*( 1) C 4- C 5 0.01490 0.58207 52. BD*( 1) C 4- H 13 0.01264 0.43041 53. BD*( 1) C 5- C 6 0.02255 0.57441 54. BD*( 2) C 5- C 6 0.37996 0.02108 55. BD*( 1) C 5- H 12 0.01581 0.42842 56. BD*( 1) C 6- C 7 0.02218 0.56402 57. BD*( 1) C 6- C 9 0.06363 0.44403 58. BD*( 1) C 7- H 8 0.01490 0.42724 59. BD*( 1) C 9- O 10 0.01732 0.59884 60. BD*( 2) C 9- O 10 0.20067 -0.00004 61. BD*( 1) C 9-Cl 11 0.18969 0.08201 62. RY ( 1) C 1 0.00272 0.73776 63. RY ( 2) C 1 0.00063 1.26360 64. RY ( 3) C 1 0.00025 0.71861 65. RY ( 4) C 1 0.00002 1.81221 66. RY ( 5) C 1 0.00002 2.29284 67. RY ( 6) C 1 0.00001 2.09889 68. RY ( 7) C 1 0.00000 1.93707 69. RY ( 8) C 1 0.00000 2.49442 70. RY ( 9) C 1 0.00000 1.92478 71. RY (10) C 1 0.00000 2.13569 72. RY ( 1) C 2 0.00447 1.28331 73. RY ( 2) C 2 0.00330 0.96267 74. RY ( 3) C 2 0.00164 0.84819 75. RY ( 4) C 2 0.00053 1.90074 76. RY ( 5) C 2 0.00027 2.18944 77. RY ( 6) C 2 0.00020 1.46095 78. RY ( 7) C 2 0.00012 1.71339 79. RY ( 8) C 2 0.00008 3.80976 80. RY ( 9) C 2 0.00001 2.32062 81. RY (10) C 2 0.00000 2.36694 82. RY ( 1) C 3 0.00458 1.21384 83. RY ( 2) C 3 0.00205 0.76079 84. RY ( 3) C 3 0.00058 1.89874 85. RY ( 4) C 3 0.00037 0.70627 86. RY ( 5) C 3 0.00018 1.14479 87. RY ( 6) C 3 0.00007 2.26418 88. RY ( 7) C 3 0.00003 4.03071 89. RY ( 8) C 3 0.00001 2.20076 90. RY ( 9) C 3 0.00000 1.71811 91. RY (10) C 3 0.00000 2.26762 92. RY ( 1) C 4 0.00483 1.20786 93. RY ( 2) C 4 0.00265 0.69302 94. RY ( 3) C 4 0.00056 1.91691 95. RY ( 4) C 4 0.00041 0.69257 96. RY ( 5) C 4 0.00024 1.07970 97. RY ( 6) C 4 0.00010 2.33367 98. RY ( 7) C 4 0.00004 4.02648 99. RY ( 8) C 4 0.00000 2.11181 100. RY ( 9) C 4 0.00000 1.71288 101. RY (10) C 4 0.00000 2.37314 102. RY ( 1) C 5 0.00448 1.19805 103. RY ( 2) C 5 0.00260 0.74401 104. RY ( 3) C 5 0.00081 1.17513 105. RY ( 4) C 5 0.00050 1.38794 106. RY ( 5) C 5 0.00022 1.21948 107. RY ( 6) C 5 0.00008 2.21573 108. RY ( 7) C 5 0.00003 3.80197 109. RY ( 8) C 5 0.00002 2.51630 110. RY ( 9) C 5 0.00001 1.72660 111. RY (10) C 5 0.00000 2.28891 112. RY ( 1) C 6 0.00531 1.18897 113. RY ( 2) C 6 0.00433 1.20418 114. RY ( 3) C 6 0.00090 1.16752 115. RY ( 4) C 6 0.00080 1.39037 116. RY ( 5) C 6 0.00065 1.21074 117. RY ( 6) C 6 0.00021 2.46580 118. RY ( 7) C 6 0.00017 1.83782 119. RY ( 8) C 6 0.00008 3.87832 120. RY ( 9) C 6 0.00003 2.42414 121. RY (10) C 6 0.00000 2.29388 122. RY ( 1) C 7 0.00516 1.16102 123. RY ( 2) C 7 0.00290 0.84776 124. RY ( 3) C 7 0.00072 1.24449 125. RY ( 4) C 7 0.00042 1.32024 126. RY ( 5) C 7 0.00024 1.11664 127. RY ( 6) C 7 0.00008 2.32782 128. RY ( 7) C 7 0.00003 3.64864 129. RY ( 8) C 7 0.00002 2.67873 130. RY ( 9) C 7 0.00001 1.73973 131. RY (10) C 7 0.00000 2.33619 132. RY ( 1) H 8 0.00148 0.58725 133. RY ( 1) C 9 0.02226 0.75533 134. RY ( 2) C 9 0.00611 1.92946 135. RY ( 3) C 9 0.00487 1.07820 136. RY ( 4) C 9 0.00336 1.40789 137. RY ( 5) C 9 0.00129 1.69910 138. RY ( 6) C 9 0.00088 1.93644 139. RY ( 7) C 9 0.00026 1.60625 140. RY ( 8) C 9 0.00011 3.64329 141. RY ( 9) C 9 0.00002 1.28122 142. RY (10) C 9 0.00000 2.21738 143. RY ( 1) O 10 0.00278 1.16961 144. RY ( 2) O 10 0.00096 0.99154 145. RY ( 3) O 10 0.00054 1.86618 146. RY ( 4) O 10 0.00010 1.71417 147. RY ( 5) O 10 0.00004 2.77636 148. RY ( 6) O 10 0.00003 1.84837 149. RY ( 7) O 10 0.00002 2.00431 150. RY ( 8) O 10 0.00000 2.47191 151. RY ( 9) O 10 0.00000 2.49725 152. RY (10) O 10 0.00000 1.95721 153. RY ( 1)Cl 11 0.00234 0.56296 154. RY ( 2)Cl 11 0.00097 0.71842 155. RY ( 3)Cl 11 0.00088 0.70842 156. RY ( 4)Cl 11 0.00011 0.97583 157. RY ( 5)Cl 11 0.00004 0.84426 158. RY ( 6)Cl 11 0.00004 1.01779 159. RY ( 7)Cl 11 0.00002 0.92711 160. RY ( 8)Cl 11 0.00001 0.76436 161. RY ( 9)Cl 11 0.00000 3.92357 162. RY (10)Cl 11 0.00000 0.99383 163. RY ( 1) H 12 0.00103 0.58128 164. RY ( 1) H 13 0.00075 0.54093 165. RY ( 1) H 14 0.00092 0.54814 166. RY ( 1) H 15 0.00063 0.63828 167. RY ( 1) H 16 0.00074 0.62961 168. RY ( 1) H 17 0.00077 0.62788 ------------------------------- Total Lewis 78.22235 ( 97.7779%) Valence non-Lewis 1.66149 ( 2.0769%) Rydberg non-Lewis 0.11616 ( 0.1452%) ------------------------------- Total unit 1 80.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 10 2 11 3 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 D 2 7 D 3 4 S 3 14 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 9 S 7 8 D 9 10 S 9 11 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 0.07938617 2 2 0 139 0 2.000 1.272 2 41/130 0.07544359 40 186 0 197 0 0.096 0.033 3 40/320 0.07533399 26 726 0 0 0 0.028 0.008 QPNRT(40/320): D(0)=0.10289408; D(w)=0.07533399; dbmax=0.028; dbrms=0.008 Timing(sec): search=10.49; Gram matrix=2.39; minimize=0.06; other=0.23 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 1 1 2. C 1 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 3. C 0 1 0 2 0 0 0 0 0 0 0 0 0 1 0 0 0 4. C 0 0 2 0 1 0 0 0 0 0 0 0 1 0 0 0 0 5. C 0 0 0 1 0 2 0 0 0 0 0 1 0 0 0 0 0 6. C 0 0 0 0 2 0 1 0 1 0 0 0 0 0 0 0 0 7. C 0 2 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 9. C 0 0 0 0 0 1 0 0 0 2 1 0 0 0 0 0 0 10. O 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 11. Cl 0 0 0 0 0 0 0 0 1 0 3 0 0 0 0 0 0 12. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 13. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 14. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 19.26 2 19.23 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7 3 7.26 ( C 9- O 10), C 9-Cl 11, O 10, (Cl 11) 4 7.24 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 9- O 10), C 9-Cl 11, O 10, (Cl 11) 5 6.31 C 9- O 10, ( C 9-Cl 11), ( O 10), Cl 11 6 6.28 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 9- O 10, ( C 9-Cl 11), ( O 10), Cl 11 7 2.28 ( C 5- C 6), C 6- C 9, ( C 9- O 10), C 5 8 1.74 ( C 4- C 5), C 5- C 6, ( C 6- C 9), C 9- O 10, ( C 9-Cl 11), C 9, ( O 10), Cl 11 9 1.73 ( C 1- C 2), C 2- C 7, ( C 6- C 7), C 9- O 10, ( C 9-Cl 11), C 1, ( O 10), Cl 11 10 1.73 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 9, ( C 9- O 10), C 7 11 1.58 C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- C 9), C 9- O 10, ( C 9-Cl 11), C 9, ( O 10), Cl 11 12 1.54 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 6- C 9), C 9- O 10, ( C 9-Cl 11), C 6, C 9, ( O 10), Cl 11 13 1.48 ( C 6- C 7), C 6- C 9, ( C 9- O 10), C 7, O 10, (Cl 11) 14 1.44 ( C 6- C 7), ( C 6- C 9), C 9- O 10, ( C 9-Cl 11), C 6, C 9, ( O 10), Cl 11 15 1.42 ( C 2- C 3), C 2- C 7, ( C 7- H 8), H 8 16 1.42 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- H 8), C 5 17 1.41 C 5-Cl 11, ( C 5- H 12), C 9- O 10, ( C 9-Cl 11), ( O 10), H 12 18 1.38 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 5-Cl 11, ( C 5- H 12), C 6- C 7, C 9- O 10, ( C 9-Cl 11), ( O 10), H 12 19 1.29 ( C 1- C 2), C 2- C 3, C 2- C 3, ( C 2- C 7), ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 4 20 1.29 C 1- C 2, ( C 1- H 15), ( C 2- C 3), C 3 21 1.10 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 9, ( C 9- O 10), O 10 22 1.09 ( C 5- C 6), C 6- C 9, ( C 9- O 10), O 10 23 1.09 ( C 2- C 3), C 3- C 4, ( C 4- H 13), C 2 24 1.02 ( C 1- C 2), C 2- C 3, C 2- C 3, ( C 2- C 7), ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 1 25 0.98 C 2- C 3, ( C 2- C 7), ( C 3- C 4), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- H 12), C 6- C 7, C 3 26 0.96 C 2- C 3, C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), ( C 3- H 14), C 4- C 5, ( C 5- C 6), C 6- C 7, H 14 27 0.84 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- H 13), ( C 5- C 6), ( C 5- C 6), C 6- C 7, H 13 28 0.73 ( C 4- C 5), C 5- C 6, ( C 6- C 9), C 9- O 10, ( C 9-Cl 11), C 4, ( O 10), Cl 11 29 0.72 C 3- C 4, ( C 3- H 14), ( C 4- C 5), C 5 30 0.62 C 3- C 4, ( C 3- H 14), ( C 4- C 5), H 14 31 0.61 ( C 1- C 2), C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 2, C 7 32 0.52 ( C 1- C 2), ( C 2- C 3), C 2, C 3 33 0.50 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- H 13), ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6 34 0.49 C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- C 9), C 9- O 10, ( C 9-Cl 11), C 2, ( O 10), Cl 11 35 0.44 C 2- C 3, C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), ( C 3- H 14), C 4- C 5, ( C 5- C 6), C 6- C 7, C 7 36 0.34 C 5- C 6, ( C 5- H 12), ( C 6- C 7), C 9- O 10, ( C 9-Cl 11), C 7, ( O 10), Cl 11 37 0.31 ( C 2- C 3), C 3- C 4, ( C 4- H 13), H 13 38 0.16 C 1- C 2, ( C 1- H 16), C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 7 others 0.17 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0282 0.9629 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9288 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.9629 0.0278 1.4793 0.0000 0.0000 0.0000 1.4990 0.0000 0.0000 c 0.9288 --- 1.4462 0.0000 0.0000 0.0000 1.4627 0.0000 0.0000 i 0.0342 --- 0.0331 0.0000 0.0000 0.0000 0.0363 0.0000 0.0000 3. C t 0.0000 1.4793 0.0279 1.5050 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.4462 --- 1.4664 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0331 --- 0.0386 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.5050 0.0202 1.4745 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.4664 --- 1.4330 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0386 --- 0.0414 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4745 0.0442 1.4620 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.4330 --- 1.3749 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0414 --- 0.0871 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.4620 0.0348 1.4461 0.0000 1.0015 c 0.0000 0.0000 0.0000 0.0000 1.3749 --- 1.3541 0.0000 0.9367 i 0.0000 0.0000 0.0000 0.0000 0.0871 --- 0.0920 0.0000 0.0648 7. C t 0.0000 1.4990 0.0000 0.0000 0.0000 1.4461 0.0475 0.9716 0.0000 c 0.0000 1.4627 0.0000 0.0000 0.0000 1.3541 --- 0.7152 0.0000 i 0.0000 0.0363 0.0000 0.0000 0.0000 0.0920 --- 0.2564 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9716 0.0142 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7152 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2564 --- 0.0000 9. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.0015 0.0000 0.0000 0.0631 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.9367 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0648 0.0000 0.0000 --- 10. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0280 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.2488 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7792 11. Cl t 0.0000 0.0000 0.0000 0.0000 0.0279 0.0000 0.0000 0.0000 0.8952 c 0.0000 0.0000 0.0000 0.0000 0.0271 0.0000 0.0000 0.0000 0.6364 i 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.2588 12. H t 0.0000 0.0000 0.0000 0.0000 0.9589 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7037 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2552 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.9727 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7274 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2453 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.9726 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7337 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2388 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.9871 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7404 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2467 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7464 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2520 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7444 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2546 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 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9871 0.9984 0.9990 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7404 0.7464 0.7444 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2467 0.2520 0.2546 2. C t 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 3. C t 0.0000 0.0000 0.0000 0.0000 0.9726 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7337 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2388 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.9727 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7274 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2453 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0279 0.9589 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0271 0.7037 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0008 0.2552 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 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 7. C t 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 8. H t 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 9. C t 2.0280 0.8952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.2488 0.6364 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.7792 0.2588 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. O t 1.9319 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. Cl t 0.0000 3.0621 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. H t 0.0000 0.0000 0.0279 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 13. H t 0.0000 0.0000 0.0000 0.0115 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 0.0158 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. H t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 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 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9475 3.1600 0.7875 7.9515 2. C 3.9412 3.8376 0.1036 7.9381 3. C 3.9569 3.6463 0.3105 7.9696 4. C 3.9521 3.6268 0.3253 7.9447 5. C 3.9232 3.5388 0.3845 7.9350 6. C 3.9096 3.6656 0.2439 7.8888 7. C 3.9167 3.5320 0.3847 7.9285 8. H 0.9716 0.7152 0.2564 1.9717 9. C 3.9247 2.8218 1.1029 7.9756 10. O 2.0280 1.2488 0.7792 7.9198 11. Cl 0.9231 0.6635 0.2596 7.9704 12. H 0.9589 0.7037 0.2552 1.9736 13. H 0.9727 0.7274 0.2453 1.9683 14. H 0.9726 0.7337 0.2388 1.9767 15. H 0.9871 0.7404 0.2467 1.9743 16. H 0.9984 0.7464 0.2520 1.9969 17. H 0.9990 0.7444 0.2546 2.0000 $NRTSTR STR ! Wgt=19.26%; rhoNL=1.77765; D(0)=0.10289 LONE 10 2 11 3 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 D 2 7 D 3 4 S 3 14 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 9 S 7 8 D 9 10 S 9 11 END END STR ! Wgt=19.23%; rhoNL=1.83604; D(0)=0.10457 LONE 10 2 11 3 END BOND S 1 2 S 1 15 S 1 16 S 1 17 D 2 3 S 2 7 S 3 4 S 3 14 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 9 S 7 8 D 9 10 S 9 11 END END STR ! Wgt=7.26%; rhoNL=2.25955; D(0)=0.11600 LONE 10 3 11 2 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 D 2 7 D 3 4 S 3 14 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 9 S 7 8 S 9 10 D 9 11 END END STR ! Wgt=7.24%; rhoNL=2.31794; D(0)=0.11749 LONE 10 3 11 2 END BOND S 1 2 S 1 15 S 1 16 S 1 17 D 2 3 S 2 7 S 3 4 S 3 14 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 9 S 7 8 S 9 10 D 9 11 END END STR ! Wgt=6.31%; rhoNL=2.31719; D(0)=0.11747 LONE 10 1 11 4 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 D 2 7 D 3 4 S 3 14 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 9 S 7 8 T 9 10 END END STR ! Wgt=6.28%; rhoNL=2.37558; D(0)=0.11894 LONE 10 1 11 4 END BOND S 1 2 S 1 15 S 1 16 S 1 17 D 2 3 S 2 7 S 3 4 S 3 14 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 9 S 7 8 T 9 10 END END STR ! Wgt=2.28%; rhoNL=3.16676; D(0)=0.13732 LONE 5 1 10 2 11 3 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 D 2 7 D 3 4 S 3 14 S 4 5 S 4 13 S 5 6 S 5 12 S 6 7 D 6 9 S 7 8 S 9 10 S 9 11 END END STR ! Wgt=1.74%; rhoNL=4.15687; D(0)=0.15732 LONE 9 1 10 1 11 4 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 D 2 7 D 3 4 S 3 14 S 4 13 T 5 6 S 5 12 S 6 7 S 7 8 T 9 10 END END STR ! Wgt=1.73%; rhoNL=4.21928; D(0)=0.15850 LONE 1 1 10 1 11 4 END BOND S 1 15 S 1 16 S 1 17 S 2 3 T 2 7 D 3 4 S 3 14 S 4 5 S 4 13 D 5 6 S 5 12 S 6 9 S 7 8 T 9 10 END END STR ! Wgt=1.73%; rhoNL=3.20902; D(0)=0.13823 LONE 7 1 10 2 11 3 END BOND S 1 2 S 1 15 S 1 16 S 1 17 D 2 3 S 2 7 S 3 4 S 3 14 D 4 5 S 4 13 S 5 6 S 5 12 S 6 7 D 6 9 S 7 8 S 9 10 S 9 11 END END STR ! Wgt=1.58%; rhoNL=4.21536; D(0)=0.15842 LONE 9 1 10 1 11 4 END BOND S 1 2 S 1 15 S 1 16 S 1 17 D 2 3 S 3 4 S 3 14 D 4 5 S 4 13 S 5 6 S 5 12 T 6 7 S 7 8 T 9 10 END END STR ! Wgt=1.54%; rhoNL=4.20524; D(0)=0.15823 LONE 6 1 9 1 10 1 11 4 END BOND S 1 2 S 1 15 S 1 16 S 1 17 D 2 3 S 2 7 S 3 4 S 3 14 D 4 5 S 4 13 S 5 12 D 6 7 S 7 8 T 9 10 END END STR ! Wgt=1.48%; rhoNL=4.33809; D(0)=0.16071 LONE 7 1 10 3 11 2 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 D 2 7 D 3 4 S 3 14 S 4 5 S 4 13 D 5 6 S 5 12 D 6 9 S 7 8 S 9 10 S 9 11 END END STR ! Wgt=1.44%; rhoNL=4.14838; D(0)=0.15716 LONE 6 1 9 1 10 1 11 4 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 D 2 7 D 3 4 S 3 14 S 4 5 S 4 13 D 5 6 S 5 12 S 7 8 T 9 10 END END STR ! Wgt=1.42%; rhoNL=3.71289; D(0)=0.14868 LONE 8 1 10 2 11 3 END BOND S 1 2 S 1 15 S 1 16 S 1 17 T 2 7 D 3 4 S 3 14 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 9 D 9 10 S 9 11 END END STR ! Wgt=1.42%; rhoNL=3.55458; D(0)=0.14548 LONE 5 1 10 2 11 3 END BOND S 1 2 S 1 15 S 1 16 S 1 17 D 2 3 S 2 7 S 3 4 S 3 14 D 4 5 S 4 13 S 5 12 T 6 7 S 6 9 D 9 10 S 9 11 END END STR ! Wgt=1.41%; rhoNL=3.54714; D(0)=0.14533 LONE 10 1 11 3 12 1 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 D 2 7 D 3 4 S 3 14 S 4 5 S 4 13 D 5 6 S 5 11 S 6 7 S 6 9 S 7 8 T 9 10 END END STR ! Wgt=1.38%; rhoNL=3.60552; D(0)=0.14652 LONE 10 1 11 3 12 1 END BOND S 1 2 S 1 15 S 1 16 S 1 17 D 2 3 S 2 7 S 3 4 S 3 14 D 4 5 S 4 13 S 5 6 S 5 11 D 6 7 S 6 9 S 7 8 T 9 10 END END STR ! Wgt=1.29%; rhoNL=3.73616; D(0)=0.14915 LONE 4 1 10 2 11 3 END BOND S 1 15 S 1 16 S 1 17 T 2 3 S 2 7 S 3 14 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 9 S 7 8 D 9 10 S 9 11 END END STR ! Wgt=1.29%; rhoNL=3.49515; D(0)=0.14426 LONE 3 1 10 2 11 3 END BOND D 1 2 S 1 16 S 1 17 D 2 7 D 3 4 S 3 14 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 9 S 7 8 D 9 10 S 9 11 END END STR ! Wgt=1.10%; rhoNL=2.75107; D(0)=0.12799 LONE 10 3 11 3 END BOND S 1 2 S 1 15 S 1 16 S 1 17 D 2 3 S 2 7 S 3 4 S 3 14 D 4 5 S 4 13 S 5 6 S 5 12 S 6 7 D 6 9 S 7 8 S 9 10 S 9 11 END END STR ! Wgt=1.09%; rhoNL=2.70761; D(0)=0.12698 LONE 10 3 11 3 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 D 2 7 D 3 4 S 3 14 S 4 5 S 4 13 S 5 6 S 5 12 S 6 7 D 6 9 S 7 8 S 9 10 S 9 11 END END STR ! Wgt=1.09%; rhoNL=3.46979; D(0)=0.14373 LONE 2 1 10 2 11 3 END BOND S 1 2 S 1 15 S 1 16 S 1 17 D 2 7 T 3 4 S 3 14 S 4 5 D 5 6 S 5 12 S 6 7 S 6 9 S 7 8 D 9 10 S 9 11 END END STR ! Wgt=1.02%; rhoNL=3.74407; D(0)=0.14931 LONE 1 1 10 2 11 3 END BOND S 1 15 S 1 16 S 1 17 T 2 3 S 2 7 S 3 14 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 9 S 7 8 D 9 10 S 9 11 END END $END NBO analysis completed in 14.09 CPU seconds (15 wall seconds) Maximum scratch memory used by NBO was 53424162 words (407.59 MB) Maximum scratch memory used by G16NBO was 51887 words (0.40 MB) Opening RunExU unformatted file "/scratch/webmo-13362/513827/Gau-5907.EUF" Read unf file /scratch/webmo-13362/513827/Gau-5907.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title m-toluyl chloride C8H7OCl NAtoms= 17 NBasis= 168 NBsUse= 168 ICharg= 0 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= 17 LenBuf= 4000 NRI=1 N= 17 Recovered energy= -844.199407151 dipole= 1.627163689606 0.681108038256 0.007895794840 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\SP\RM06\6-31G(d)\C8H7Cl1O1\ZDANOVSKAIA\24-Aug-202 0\0\\#N M06/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \m-toluyl chloride C8H7OCl\\0,1\C\C,1,1.499525007\C,2,1.398944042,1,12 0.596188\C,3,1.389030128,2,121.2809486,1,-179.5003046,0\C,4,1.38894053 3,3,120.2827361,2,-0.05712752,0\C,5,1.394546581,4,119.2325783,3,-0.026 75953,0\C,2,1.388916616,3,118.1044845,4,0.1404662,0\H,7,1.089151643,2, 120.3804279,3,179.8254097,0\C,6,1.475241376,7,115.7976855,2,179.970462 3,0\O,9,1.190113778,6,126.441644,7,-0.04969648,0\Cl,9,1.819091136,6,11 4.974663,7,179.9311591,0\H,5,1.086607729,6,120.1801329,7,179.9250092,0 \H,4,1.088076056,5,119.7570299,6,179.8712022,0\H,3,1.090836294,2,118.9 89993,7,-179.8032443,0\H,1,1.095820924,2,111.5384941,3,-172.8607823,0\ H,1,1.097756083,2,111.4185746,3,-52.28008938,0\H,1,1.098444957,2,111.2 880473,3,67.00038477,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-844.199 4072\RMSD=4.082e-09\Dipole=1.5019191,0.0019415,-0.9251311\Quadrupole=- 1.5386716,-1.4146522,2.9533239,-0.0113757,1.1924979,0.0287611\PG=C01 [ X(C8H7Cl1O1)]\\@ The archive entry for this job was punched. DESK: A WASTEBASKET WITH DRAWERS. Job cpu time: 0 days 0 hours 5 minutes 49.5 seconds. Elapsed time: 0 days 0 hours 1 minutes 0.9 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 24 20:26:52 2020.