Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/356196/Gau-26703.inp" -scrdir="/scratch/webmo-13362/356196/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 26704. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 1-Apr-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ----------------------------- benzyl chloride molecular ion ----------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 2 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 6 A8 7 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 Cl 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.48779 B2 1.44762 B3 1.37361 B4 1.41536 B5 1.43196 B6 1.37487 B7 1.08407 B8 1.08542 B9 1.0865 B10 1.08482 B11 1.08669 B12 1.77458 B13 1.10254 B14 1.10254 A1 116.35536 A2 120.47866 A3 119.06641 A4 120.96305 A5 120.1915 A6 121.18022 A7 119.19866 A8 119.23544 A9 120.02191 A10 120.64256 A11 117.59485 A12 108.87619 A13 108.87619 D1 180. D2 0. D3 0. D4 0. D5 180. D6 180. D7 180. D8 180. D9 180. D10 180. D11 -56.90151 D12 56.90151 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 1.487794 3 6 0 1.297150 0.000000 2.130446 4 6 0 1.395917 0.000000 3.500499 5 6 0 0.211458 0.000000 4.275284 6 6 0 -1.077250 0.000000 3.650986 7 6 0 -1.181396 0.000000 2.280064 8 1 0 -2.148710 0.000000 1.790676 9 1 0 -1.966870 0.000000 4.272844 10 1 0 0.275671 0.000000 5.359881 11 1 0 2.364313 0.000000 3.989424 12 1 0 2.189854 0.000000 1.510789 13 17 0 -1.572714 0.000000 -0.822015 14 1 0 0.569695 0.873960 -0.356698 15 1 0 0.569695 -0.873960 -0.356698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487794 0.000000 3 C 2.494273 1.447619 0.000000 4 C 3.768565 2.449401 1.373609 0.000000 5 C 4.280510 2.795499 2.403967 1.415357 0.000000 6 C 3.806596 2.416582 2.819543 2.477742 1.431962 7 C 2.567954 1.422458 2.483058 2.851667 2.433299 8 H 2.797048 2.169952 3.462571 3.935464 3.426903 9 H 4.703804 3.409557 3.904318 3.450341 2.178330 10 H 5.366965 3.881888 3.387133 2.170772 1.086496 11 H 4.637400 3.442111 2.143510 1.084822 2.171750 12 H 2.660441 2.189975 1.086690 2.142261 3.399483 13 Cl 1.774581 2.794395 4.117420 5.243748 5.400530 14 H 1.102539 2.119082 2.734755 4.040349 4.727303 15 H 1.102539 2.119082 2.734755 4.040349 4.727303 6 7 8 9 10 6 C 0.000000 7 C 1.374873 0.000000 8 H 2.146807 1.084065 0.000000 9 H 1.085417 2.141995 2.488819 0.000000 10 H 2.179614 3.407098 4.314724 2.492116 0.000000 11 H 3.458164 3.936237 5.020146 4.340446 2.498115 12 H 3.905691 3.457906 4.347583 4.990722 4.298791 13 Cl 4.500358 3.126663 2.675430 5.110082 6.452314 14 H 4.420155 3.283693 3.572778 5.350759 5.790469 15 H 4.420155 3.283693 3.572778 5.350759 5.790469 11 12 13 14 15 11 H 0.000000 12 H 2.484767 0.000000 13 Cl 6.216922 4.427064 0.000000 14 H 4.782597 2.622257 2.360135 0.000000 15 H 4.782597 2.622257 2.360135 1.747920 0.000000 Stoichiometry C7H7Cl(1+,2) Framework group CS[SG(C7H5Cl),X(H2)] Deg. of freedom 26 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.390562 0.869573 0.000000 2 6 0 0.000000 0.340547 0.000000 3 6 0 1.061890 1.324412 0.000000 4 6 0 2.377525 0.929563 0.000000 5 6 0 2.680508 -0.452984 0.000000 6 6 0 1.638774 -1.435485 0.000000 7 6 0 0.320415 -1.045354 0.000000 8 1 0 -0.480946 -1.775436 0.000000 9 1 0 1.903662 -2.488084 0.000000 10 1 0 3.717056 -0.778626 0.000000 11 1 0 3.178837 1.660820 0.000000 12 1 0 0.800156 2.379111 0.000000 13 17 0 -2.718077 -0.308068 0.000000 14 1 0 -1.521378 1.528870 0.873960 15 1 0 -1.521378 1.528870 -0.873960 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5899077 0.9775951 0.8099166 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 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 **** 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 **** There are 103 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 103 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 387.8583308963 Hartrees. NAtoms= 15 NActive= 15 NUniq= 14 SFac= 1.15D+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= 138 RedAO= T EigKep= 7.42D-04 NBF= 103 35 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 103 35 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (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') Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (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') The electronic state of the initial guess is 2-A". Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 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. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -730.838240874 A.U. after 23 cycles NFock= 23 Conv=0.77D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7611 S= 0.5055 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7611, after 0.7501 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (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') Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (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') The electronic state is 2-A". Alpha occ. eigenvalues -- -101.70505 -10.45797 -10.43960 -10.43788 -10.42284 Alpha occ. eigenvalues -- -10.41590 -10.40685 -10.40631 -9.62142 -7.38590 Alpha occ. eigenvalues -- -7.37564 -7.37491 -1.08675 -1.03674 -0.97368 Alpha occ. eigenvalues -- -0.96568 -0.87654 -0.82106 -0.79263 -0.72370 Alpha occ. eigenvalues -- -0.67678 -0.66561 -0.65647 -0.63659 -0.63004 Alpha occ. eigenvalues -- -0.58933 -0.57994 -0.56698 -0.55116 -0.48262 Alpha occ. eigenvalues -- -0.47179 -0.46695 -0.45640 Alpha virt. eigenvalues -- -0.24604 -0.21176 -0.13461 -0.08348 -0.08055 Alpha virt. eigenvalues -- -0.06162 -0.02750 -0.02350 -0.00824 0.00586 Alpha virt. eigenvalues -- 0.01116 0.03256 0.08321 0.09659 0.11574 Alpha virt. eigenvalues -- 0.12889 0.22353 0.27205 0.28908 0.29033 Alpha virt. eigenvalues -- 0.31295 0.31801 0.32148 0.33892 0.34769 Alpha virt. eigenvalues -- 0.36904 0.37838 0.39605 0.39897 0.40685 Alpha virt. eigenvalues -- 0.41147 0.43311 0.44753 0.46933 0.48661 Alpha virt. eigenvalues -- 0.51067 0.55290 0.58911 0.63463 0.64469 Alpha virt. eigenvalues -- 0.65400 0.65812 0.68267 0.71294 0.71918 Alpha virt. eigenvalues -- 0.72579 0.72840 0.73878 0.79867 0.81281 Alpha virt. eigenvalues -- 0.81910 0.82722 0.88018 0.90952 0.92232 Alpha virt. eigenvalues -- 0.95223 0.98800 1.01056 1.02342 1.20373 Alpha virt. eigenvalues -- 1.20873 1.23098 1.23363 1.25234 1.26931 Alpha virt. eigenvalues -- 1.28308 1.31100 1.55711 1.55898 1.63286 Alpha virt. eigenvalues -- 1.67769 1.68276 1.68967 1.70109 1.75276 Alpha virt. eigenvalues -- 1.81530 1.83276 1.87993 1.89067 1.93497 Alpha virt. eigenvalues -- 1.95229 1.98383 2.05657 2.07381 2.09865 Alpha virt. eigenvalues -- 2.12082 2.16114 2.33827 2.36918 2.40021 Alpha virt. eigenvalues -- 2.46662 2.50336 2.52076 2.52930 2.63533 Alpha virt. eigenvalues -- 2.81829 3.14835 3.83995 3.86429 3.90466 Alpha virt. eigenvalues -- 3.97951 4.10374 4.11609 4.19601 4.45613 Beta occ. eigenvalues -- -101.70473 -10.45292 -10.43773 -10.43383 -10.42082 Beta occ. eigenvalues -- -10.41509 -10.40722 -10.40683 -9.62113 -7.38573 Beta occ. eigenvalues -- -7.37475 -7.37462 -1.07765 -1.03255 -0.96555 Beta occ. eigenvalues -- -0.95933 -0.87005 -0.81549 -0.78647 -0.72074 Beta occ. eigenvalues -- -0.67320 -0.66187 -0.64261 -0.63599 -0.62595 Beta occ. eigenvalues -- -0.58744 -0.56535 -0.55492 -0.54824 -0.46736 Beta occ. eigenvalues -- -0.46565 -0.45766 Beta virt. eigenvalues -- -0.38842 -0.21130 -0.19931 -0.13365 -0.08214 Beta virt. eigenvalues -- -0.06489 -0.05963 -0.02637 -0.01964 0.00135 Beta virt. eigenvalues -- 0.00925 0.01380 0.03994 0.08652 0.09932 Beta virt. eigenvalues -- 0.11922 0.13155 0.22509 0.27291 0.29542 Beta virt. eigenvalues -- 0.29560 0.31634 0.32338 0.32780 0.34264 Beta virt. eigenvalues -- 0.35294 0.38028 0.38043 0.39901 0.40150 Beta virt. eigenvalues -- 0.40874 0.41776 0.44706 0.45047 0.47476 Beta virt. eigenvalues -- 0.49875 0.51312 0.56432 0.59311 0.63614 Beta virt. eigenvalues -- 0.64770 0.65919 0.66032 0.68345 0.71611 Beta virt. eigenvalues -- 0.72280 0.72903 0.73077 0.74245 0.80163 Beta virt. eigenvalues -- 0.81589 0.82501 0.82851 0.88582 0.91211 Beta virt. eigenvalues -- 0.92411 0.95647 0.99035 1.01293 1.03723 Beta virt. eigenvalues -- 1.21235 1.21274 1.23801 1.24316 1.26580 Beta virt. eigenvalues -- 1.28070 1.29053 1.31713 1.56154 1.56673 Beta virt. eigenvalues -- 1.63941 1.68440 1.68906 1.69349 1.70652 Beta virt. eigenvalues -- 1.75451 1.82124 1.83802 1.89436 1.90265 Beta virt. eigenvalues -- 1.94245 1.96111 1.99802 2.05866 2.08780 Beta virt. eigenvalues -- 2.10471 2.12299 2.17297 2.35497 2.37275 Beta virt. eigenvalues -- 2.41255 2.47152 2.50585 2.52279 2.53123 Beta virt. eigenvalues -- 2.64477 2.82070 3.15127 3.84644 3.87406 Beta virt. eigenvalues -- 3.90659 3.98187 4.10581 4.12200 4.20034 Beta virt. eigenvalues -- 4.46250 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.70505 -10.45797 -10.43960 -10.43788 -10.42284 1 1 C 1S -0.00001 0.00693 0.00005 0.99300 0.00010 2 2S 0.00004 0.00019 -0.00004 0.05011 -0.00009 3 2PX -0.00005 -0.00025 0.00005 -0.00015 0.00002 4 2PY -0.00005 0.00019 -0.00001 -0.00041 -0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00033 0.00230 0.00119 -0.01893 0.00103 7 3PX 0.00012 0.00125 0.00039 -0.00104 0.00052 8 3PY 0.00003 -0.00112 -0.00022 0.00126 -0.00043 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00003 -0.00048 0.00001 -0.00906 0.00008 11 4YY -0.00004 -0.00021 0.00000 -0.00909 0.00007 12 4ZZ -0.00002 -0.00012 -0.00001 -0.00888 -0.00001 13 4XY -0.00003 0.00010 -0.00001 -0.00002 -0.00002 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.99276 0.00016 -0.00718 -0.00573 17 2S 0.00003 0.05006 -0.00024 -0.00069 -0.00078 18 2PX 0.00001 0.00012 -0.00009 0.00030 -0.00031 19 2PY 0.00000 0.00005 0.00003 -0.00003 -0.00019 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00014 -0.01914 0.00348 0.00599 0.00822 22 3PX 0.00016 -0.00228 0.00279 -0.00337 0.00504 23 3PY -0.00018 0.00119 -0.00097 -0.00057 0.00041 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00003 -0.00942 -0.00002 -0.00032 -0.00030 26 4YY 0.00000 -0.00928 0.00002 -0.00009 -0.00035 27 4ZZ 0.00000 -0.00933 -0.00010 -0.00011 -0.00015 28 4XY -0.00001 -0.00002 0.00002 0.00006 -0.00016 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00533 0.00015 -0.00015 0.99258 32 2S -0.00001 -0.00021 0.00011 -0.00010 0.05004 33 2PX 0.00000 0.00018 -0.00005 0.00006 -0.00008 34 2PY 0.00000 0.00023 0.00003 -0.00004 -0.00046 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00003 0.00717 -0.00436 -0.00036 -0.01944 37 3PX -0.00010 -0.00055 -0.00070 -0.00134 -0.00101 38 3PY -0.00001 -0.00329 0.00248 0.00010 0.00523 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.00044 0.00006 0.00002 -0.00926 41 4YY 0.00000 -0.00037 0.00003 0.00010 -0.00945 42 4ZZ -0.00001 -0.00025 0.00002 -0.00004 -0.00951 43 4XY 0.00001 -0.00017 -0.00004 0.00005 -0.00003 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00006 0.00698 -0.00005 0.01911 47 2S 0.00000 0.00011 -0.00028 -0.00016 0.00024 48 2PX 0.00000 0.00003 0.00000 0.00002 0.00033 49 2PY 0.00000 0.00000 0.00031 0.00001 -0.00002 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00005 -0.00349 0.00881 0.00166 0.00883 52 3PX -0.00002 0.00157 -0.00226 -0.00115 -0.00419 53 3PY 0.00004 0.00146 -0.00392 -0.00009 -0.00195 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00008 -0.00030 0.00002 -0.00052 56 4YY 0.00000 0.00003 -0.00048 -0.00002 -0.00044 57 4ZZ 0.00000 0.00003 -0.00030 -0.00007 -0.00041 58 4XY 0.00000 -0.00001 0.00010 0.00000 0.00008 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00025 0.99268 -0.00006 -0.00022 62 2S 0.00000 -0.00024 0.05025 0.00001 0.00008 63 2PX 0.00000 0.00003 -0.00041 0.00003 0.00002 64 2PY 0.00000 -0.00001 0.00010 -0.00001 -0.00006 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00002 0.00333 -0.01872 -0.00092 -0.00405 67 3PX 0.00004 -0.00191 0.00478 0.00065 0.00216 68 3PY 0.00000 0.00051 -0.00151 0.00015 -0.00075 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.00001 -0.00957 -0.00001 0.00005 71 4YY 0.00000 0.00001 -0.00947 0.00000 0.00004 72 4ZZ 0.00000 -0.00009 -0.00949 -0.00001 0.00003 73 4XY 0.00000 0.00001 0.00002 -0.00001 -0.00004 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00006 0.00886 -0.00004 -0.00058 77 2S -0.00001 0.00009 -0.00016 -0.00015 -0.00028 78 2PX 0.00000 0.00003 -0.00018 0.00000 0.00000 79 2PY 0.00000 0.00000 -0.00025 -0.00003 -0.00004 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00009 -0.00332 0.00874 0.00106 0.00391 82 3PX -0.00003 0.00024 0.00025 0.00000 -0.00070 83 3PY 0.00007 -0.00217 0.00446 0.00109 0.00224 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00007 -0.00048 0.00002 0.00001 86 4YY 0.00000 0.00004 -0.00037 0.00000 -0.00001 87 4ZZ 0.00000 0.00003 -0.00032 -0.00006 -0.00009 88 4XY 0.00000 -0.00004 -0.00015 -0.00002 0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 0.00428 0.00011 -0.00012 -0.00010 92 2S 0.00003 -0.00036 0.00013 0.00000 0.00010 93 2PX 0.00000 0.00002 -0.00005 0.00007 0.00000 94 2PY 0.00000 -0.00033 0.00000 -0.00002 -0.00005 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00017 0.00773 -0.00464 -0.00152 -0.00411 97 3PX -0.00007 0.00111 -0.00208 0.00008 -0.00217 98 3PY -0.00014 0.00369 -0.00182 -0.00097 -0.00163 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00001 -0.00027 0.00007 -0.00003 0.00004 101 4YY 0.00000 -0.00047 0.00002 0.00002 0.00006 102 4ZZ 0.00001 -0.00025 0.00003 -0.00004 0.00003 103 4XY 0.00001 0.00007 -0.00001 0.00007 -0.00002 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S -0.00001 -0.00002 -0.00009 0.00001 -0.00008 107 2S -0.00012 0.00065 -0.00054 -0.00037 -0.00064 108 9 H 1S 0.00000 -0.00008 0.00003 0.00004 0.00006 109 2S 0.00002 -0.00044 0.00089 0.00038 0.00058 110 10 H 1S 0.00000 0.00005 -0.00042 -0.00003 -0.00007 111 2S -0.00001 0.00049 0.00074 -0.00009 -0.00040 112 11 H 1S 0.00000 -0.00007 0.00004 0.00000 0.00006 113 2S -0.00001 -0.00043 0.00091 0.00028 0.00095 114 12 H 1S -0.00001 0.00001 -0.00008 -0.00006 -0.00044 115 2S 0.00000 0.00045 -0.00050 -0.00011 0.00066 116 13 Cl 1S 0.99600 0.00000 0.00000 -0.00001 0.00000 117 2S 0.01517 0.00000 0.00000 -0.00002 -0.00001 118 2PX 0.00005 0.00001 0.00000 -0.00001 0.00000 119 2PY 0.00003 0.00001 0.00000 -0.00001 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S -0.02104 0.00001 0.00001 0.00008 -0.00002 122 3PX -0.00004 -0.00010 -0.00001 0.00018 -0.00001 123 3PY -0.00002 -0.00005 -0.00002 0.00017 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4S 0.00162 -0.00025 -0.00006 0.00304 0.00011 126 4PX 0.00004 -0.00017 -0.00006 0.00154 0.00006 127 4PY 0.00001 0.00004 0.00000 0.00104 0.00002 128 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 5XX 0.00755 -0.00005 -0.00001 -0.00012 0.00000 130 5YY 0.00756 0.00002 0.00000 -0.00022 -0.00002 131 5ZZ 0.00756 -0.00003 0.00000 -0.00014 -0.00003 132 5XY -0.00001 -0.00003 -0.00001 0.00000 -0.00001 133 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 14 H 1S -0.00003 -0.00012 -0.00001 0.00011 -0.00004 136 2S -0.00009 0.00047 -0.00001 0.00254 0.00015 137 15 H 1S -0.00003 -0.00012 -0.00001 0.00011 -0.00004 138 2S -0.00009 0.00047 -0.00001 0.00254 0.00015 6 7 8 9 10 O O O O O Eigenvalues -- -10.41590 -10.40685 -10.40631 -9.62142 -7.38590 1 1 C 1S 0.00000 0.00008 0.00000 -0.00004 0.00019 2 2S -0.00007 -0.00009 -0.00009 0.00059 0.00239 3 2PX -0.00002 0.00003 -0.00003 0.00036 0.00038 4 2PY 0.00000 0.00001 -0.00001 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0.08566 0.00409 69 3PZ 0.31232 0.22814 0.08418 0.14396 70 4XX 0.01366 0.00497 0.00869 -0.00371 71 4YY 0.00225 -0.00060 0.00285 -0.00344 72 4ZZ -0.02414 -0.00935 -0.01479 0.00544 73 4XY 0.01241 0.00624 0.00617 0.00006 74 4XZ 0.00227 0.00125 0.00102 0.00023 75 4YZ 0.00569 0.00289 0.00280 0.00008 76 6 C 1S 1.99194 0.99596 0.99598 -0.00002 77 2S 0.72472 0.36221 0.36251 -0.00030 78 2PX 0.76813 0.38277 0.38536 -0.00258 79 2PY 0.77843 0.38814 0.39029 -0.00215 80 2PZ 0.50764 0.27542 0.23221 0.04321 81 3S 0.53708 0.26918 0.26790 0.00128 82 3PX 0.16064 0.07894 0.08169 -0.00275 83 3PY 0.25760 0.12663 0.13097 -0.00434 84 3PZ 0.35965 0.19129 0.16836 0.02293 85 4XX 0.00139 0.00028 0.00111 -0.00083 86 4YY 0.01392 0.00653 0.00739 -0.00086 87 4ZZ -0.02409 -0.01150 -0.01260 0.00110 88 4XY 0.01278 0.00642 0.00636 0.00006 89 4XZ 0.00472 0.00307 0.00166 0.00141 90 4YZ 0.00233 0.00141 0.00092 0.00049 91 7 C 1S 1.99192 0.99595 0.99596 -0.00001 92 2S 0.71891 0.35881 0.36010 -0.00129 93 2PX 0.78721 0.39327 0.39393 -0.00066 94 2PY 0.74947 0.37185 0.37762 -0.00577 95 2PZ 0.54001 0.27579 0.26422 0.01157 96 3S 0.52064 0.25754 0.26310 -0.00556 97 3PX 0.21173 0.10422 0.10751 -0.00329 98 3PY 0.20997 0.10145 0.10853 -0.00708 99 3PZ 0.37854 0.19049 0.18805 0.00243 100 4XX 0.00829 0.00402 0.00427 -0.00025 101 4YY 0.00610 0.00281 0.00329 -0.00048 102 4ZZ -0.02399 -0.01179 -0.01220 0.00041 103 4XY 0.01374 0.00685 0.00689 -0.00004 104 4XZ 0.00365 0.00200 0.00165 0.00035 105 4YZ 0.00275 0.00221 0.00054 0.00168 106 8 H 1S 0.51822 0.25877 0.25945 -0.00068 107 2S 0.24301 0.12112 0.12188 -0.00076 108 9 H 1S 0.52074 0.25955 0.26119 -0.00163 109 2S 0.24429 0.12115 0.12315 -0.00200 110 10 H 1S 0.52076 0.25639 0.26437 -0.00799 111 2S 0.23755 0.11360 0.12395 -0.01035 112 11 H 1S 0.52064 0.26064 0.26000 0.00064 113 2S 0.24869 0.12484 0.12385 0.00099 114 12 H 1S 0.52177 0.25929 0.26248 -0.00318 115 2S 0.25473 0.12544 0.12929 -0.00385 116 13 Cl 1S 1.99865 0.99933 0.99933 0.00000 117 2S 1.98804 0.99402 0.99402 0.00001 118 2PX 1.98993 0.99497 0.99497 0.00000 119 2PY 1.99066 0.99533 0.99533 0.00000 120 2PZ 1.99250 0.99639 0.99612 0.00027 121 3S 1.47863 0.73940 0.73923 0.00016 122 3PX 1.10603 0.55295 0.55308 -0.00013 123 3PY 1.16397 0.58210 0.58186 0.00024 124 3PZ 1.31910 0.67572 0.64338 0.03234 125 4S 0.52251 0.26132 0.26119 0.00012 126 4PX 0.37131 0.18548 0.18583 -0.00035 127 4PY 0.40910 0.20428 0.20482 -0.00054 128 4PZ 0.60197 0.30679 0.29519 0.01160 129 5XX -0.00401 -0.00222 -0.00179 -0.00043 130 5YY -0.00985 -0.00514 -0.00471 -0.00044 131 5ZZ -0.02121 -0.01000 -0.01121 0.00121 132 5XY 0.01407 0.00703 0.00705 -0.00002 133 5XZ 0.00255 0.00126 0.00130 -0.00004 134 5YZ 0.00230 0.00119 0.00112 0.00007 135 14 H 1S 0.50389 0.26576 0.23813 0.02763 136 2S 0.21756 0.11459 0.10297 0.01161 137 15 H 1S 0.50389 0.26576 0.23813 0.02763 138 2S 0.21756 0.11459 0.10297 0.01161 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.377579 0.279561 -0.047492 0.003990 0.000152 0.007920 2 C 0.279561 4.862659 0.419600 -0.024305 -0.027986 -0.019887 3 C -0.047492 0.419600 4.951839 0.558918 -0.034306 -0.033366 4 C 0.003990 -0.024305 0.558918 4.829710 0.491472 -0.036255 5 C 0.000152 -0.027986 -0.034306 0.491472 4.907157 0.460751 6 C 0.007920 -0.019887 -0.033366 -0.036255 0.460751 4.890386 7 C -0.053989 0.510592 -0.044159 -0.030810 -0.035637 0.523442 8 H -0.009667 -0.033828 0.004215 -0.000025 0.003744 -0.033131 9 H -0.000125 0.003208 0.000462 0.003181 -0.034994 0.365819 10 H 0.000005 0.000473 0.003914 -0.032221 0.362757 -0.033127 11 H -0.000125 0.003210 -0.030795 0.367778 -0.033749 0.003323 12 H -0.003153 -0.047078 0.366928 -0.029090 0.004083 0.000074 13 Cl 0.255405 -0.061195 0.004108 -0.000110 -0.000035 0.001229 14 H 0.349036 -0.030476 -0.001438 -0.000116 0.000006 -0.000147 15 H 0.349036 -0.030476 -0.001438 -0.000116 0.000006 -0.000147 7 8 9 10 11 12 1 C -0.053989 -0.009667 -0.000125 0.000005 -0.000125 -0.003153 2 C 0.510592 -0.033828 0.003208 0.000473 0.003210 -0.047078 3 C -0.044159 0.004215 0.000462 0.003914 -0.030795 0.366928 4 C -0.030810 -0.000025 0.003181 -0.032221 0.367778 -0.029090 5 C -0.035637 0.003744 -0.034994 0.362757 -0.033749 0.004083 6 C 0.523442 -0.033131 0.365819 -0.033127 0.003323 0.000074 7 C 4.909256 0.364601 -0.029050 0.003540 0.000320 0.003739 8 H 0.364601 0.458117 -0.003490 -0.000099 0.000009 -0.000079 9 H -0.029050 -0.003490 0.463528 -0.003450 -0.000094 0.000011 10 H 0.003540 -0.000099 -0.003450 0.460145 -0.003511 -0.000117 11 H 0.000320 0.000009 -0.000094 -0.003511 0.466897 -0.003933 12 H 0.003739 -0.000079 0.000011 -0.000117 -0.003933 0.481437 13 Cl -0.005450 0.010502 0.000024 0.000000 0.000001 0.000050 14 H 0.001274 0.000179 0.000002 0.000000 -0.000002 0.001812 15 H 0.001274 0.000179 0.000002 0.000000 -0.000002 0.001812 13 14 15 1 C 0.255405 0.349036 0.349036 2 C -0.061195 -0.030476 -0.030476 3 C 0.004108 -0.001438 -0.001438 4 C -0.000110 -0.000116 -0.000116 5 C -0.000035 0.000006 0.000006 6 C 0.001229 -0.000147 -0.000147 7 C -0.005450 0.001274 0.001274 8 H 0.010502 0.000179 0.000179 9 H 0.000024 0.000002 0.000002 10 H 0.000000 0.000000 0.000000 11 H 0.000001 -0.000002 -0.000002 12 H 0.000050 0.001812 0.001812 13 Cl 16.787829 -0.038039 -0.038039 14 H -0.038039 0.463204 -0.023853 15 H -0.038039 -0.023853 0.463204 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.006286 -0.027461 -0.003472 0.000087 0.000048 0.000130 2 C -0.027461 0.364698 0.040114 -0.005024 -0.008310 -0.006750 3 C -0.003472 0.040114 0.140086 -0.018479 -0.008375 -0.002040 4 C 0.000087 -0.005024 -0.018479 -0.073500 0.015491 -0.002387 5 C 0.000048 -0.008310 -0.008375 0.015491 0.409576 0.035701 6 C 0.000130 -0.006750 -0.002040 -0.002387 0.035701 0.055224 7 C -0.001081 0.030010 -0.000926 0.000942 -0.006792 -0.024155 8 H 0.000152 -0.000822 0.000040 -0.000047 0.000061 0.000287 9 H 0.000003 0.000062 -0.000048 0.000037 -0.000907 0.000697 10 H 0.000000 -0.000013 -0.000040 0.000311 -0.001486 -0.000063 11 H 0.000000 0.000074 0.000086 0.001194 -0.000763 0.000046 12 H 0.000072 -0.000533 0.000611 0.000428 0.000050 -0.000048 13 Cl -0.004711 0.004048 0.000156 -0.000006 -0.000007 -0.000051 14 H 0.015163 -0.009171 -0.001559 0.000043 0.000021 0.000026 15 H 0.015163 -0.009171 -0.001559 0.000043 0.000021 0.000026 7 8 9 10 11 12 1 C -0.001081 0.000152 0.000003 0.000000 0.000000 0.000072 2 C 0.030010 -0.000822 0.000062 -0.000013 0.000074 -0.000533 3 C -0.000926 0.000040 -0.000048 -0.000040 0.000086 0.000611 4 C 0.000942 -0.000047 0.000037 0.000311 0.001194 0.000428 5 C -0.006792 0.000061 -0.000907 -0.001486 -0.000763 0.000050 6 C -0.024155 0.000287 0.000697 -0.000063 0.000046 -0.000048 7 C -0.007886 0.001055 0.000331 -0.000049 -0.000043 -0.000007 8 H 0.001055 -0.002048 0.000094 0.000003 -0.000001 0.000003 9 H 0.000331 0.000094 -0.003969 0.000068 0.000002 0.000000 10 H -0.000049 0.000003 0.000068 -0.017145 0.000075 0.000004 11 H -0.000043 -0.000001 0.000002 0.000075 0.000841 0.000117 12 H -0.000007 0.000003 0.000000 0.000004 0.000117 -0.007672 13 Cl 0.001298 -0.000218 0.000000 0.000000 0.000000 0.000001 14 H -0.000344 0.000002 0.000000 0.000000 0.000000 -0.000032 15 H -0.000344 0.000002 0.000000 0.000000 0.000000 -0.000032 13 14 15 1 C -0.004711 0.015163 0.015163 2 C 0.004048 -0.009171 -0.009171 3 C 0.000156 -0.001559 -0.001559 4 C -0.000006 0.000043 0.000043 5 C -0.000007 0.000021 0.000021 6 C -0.000051 0.000026 0.000026 7 C 0.001298 -0.000344 -0.000344 8 H -0.000218 0.000002 0.000002 9 H 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 12 H 0.000001 -0.000032 -0.000032 13 Cl 0.050005 -0.003228 -0.003228 14 H -0.003228 0.047354 -0.009029 15 H -0.003228 -0.009029 0.047354 Mulliken charges and spin densities: 1 2 1 C -0.508132 -0.012192 2 C 0.195930 0.371751 3 C -0.116989 0.144595 4 C -0.102002 -0.080869 5 C -0.063422 0.434329 6 C -0.096882 0.056644 7 C -0.118942 -0.007992 8 H 0.238772 -0.001439 9 H 0.234967 -0.003632 10 H 0.241691 -0.018334 11 H 0.230672 0.001628 12 H 0.223503 -0.007038 13 Cl 0.083720 0.044056 14 H 0.278557 0.039246 15 H 0.278557 0.039246 Sum of Mulliken charges = 1.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.048982 0.066299 2 C 0.195930 0.371751 3 C 0.106514 0.137557 4 C 0.128671 -0.079241 5 C 0.178269 0.415996 6 C 0.138085 0.053012 7 C 0.119829 -0.009430 13 Cl 0.083720 0.044056 Electronic spatial extent (au): = 1295.2102 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.0750 Y= 1.2292 Z= 0.0000 Tot= 5.2218 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.2967 YY= -36.8729 ZZ= -52.2506 XY= -3.3559 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.1767 YY= 2.6005 ZZ= -12.7772 XY= -3.3559 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 50.0915 YYY= 0.2472 ZZZ= 0.0000 XYY= 7.2789 XXY= -3.1203 XXZ= 0.0000 XZZ= -6.9156 YZZ= 2.1262 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.9810 YYYY= -279.9643 ZZZZ= -58.3680 XXXY= 1.6112 XXXZ= 0.0000 YYYX= -9.1223 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -215.2913 XXZZ= -227.2532 YYZZ= -67.9995 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.7913 N-N= 3.878583308963D+02 E-N=-2.482855615027D+03 KE= 7.267410863006D+02 Symmetry A' KE= 6.735097241043D+02 Symmetry A" KE= 5.323136219631D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.705050 136.906998 2 O -10.457972 15.879409 3 O -10.439604 15.877444 4 O -10.437876 15.884752 5 O -10.422841 15.878856 6 O -10.415896 15.879642 7 O -10.406845 15.880317 8 O -10.406307 15.880968 9 O -9.621425 21.547637 10 O -7.385895 20.533408 11 O -7.375638 20.555214 12 O -7.374915 20.552646 13 O -1.086753 1.532349 14 O -1.036741 2.092364 15 O -0.973682 1.950942 16 O -0.965685 1.743473 17 O -0.876544 1.869539 18 O -0.821058 1.485347 19 O -0.792627 1.624429 20 O -0.723701 1.054768 21 O -0.676775 1.432546 22 O -0.665612 1.448581 23 O -0.656473 1.008887 24 O -0.636588 1.225212 25 O -0.630037 1.322616 26 O -0.589331 1.876989 27 O -0.579936 1.026158 28 O -0.566984 1.513374 29 O -0.551156 1.525331 30 O -0.482616 1.492668 31 O -0.471790 1.150312 32 O -0.466949 2.361938 33 O -0.456397 2.043884 34 V -0.246045 1.446063 35 V -0.211759 1.396315 36 V -0.134611 2.382384 37 V -0.083482 0.998012 38 V -0.080552 1.566699 39 V -0.061617 1.014010 40 V -0.027505 1.077641 41 V -0.023499 1.227039 42 V -0.008242 1.212089 43 V 0.005862 1.449287 44 V 0.011163 1.358695 45 V 0.032565 1.875786 46 V 0.083210 1.581539 47 V 0.096588 1.522737 48 V 0.115745 1.612232 49 V 0.128893 1.779279 50 V 0.223526 1.698096 51 V 0.272053 2.407647 52 V 0.289078 2.461194 53 V 0.290329 2.390889 54 V 0.312954 2.509288 55 V 0.318006 2.161938 56 V 0.321478 1.861159 57 V 0.338921 2.338742 58 V 0.347693 2.185133 59 V 0.369037 1.950226 60 V 0.378380 1.898307 61 V 0.396051 2.471487 62 V 0.398968 2.045045 63 V 0.406852 2.028220 64 V 0.411471 2.048952 65 V 0.433113 2.044514 66 V 0.447535 2.387242 67 V 0.469334 2.222114 68 V 0.486606 2.157121 69 V 0.510670 2.178591 70 V 0.552904 2.167998 71 V 0.589108 2.633120 72 V 0.634628 2.822648 73 V 0.644687 2.536459 74 V 0.654004 2.489924 75 V 0.658120 2.628913 76 V 0.682667 2.497793 77 V 0.712937 2.545750 78 V 0.719180 2.538603 79 V 0.725792 2.596743 80 V 0.728397 2.587163 81 V 0.738785 2.461083 82 V 0.798667 2.473420 83 V 0.812808 2.515442 84 V 0.819097 2.480332 85 V 0.827217 2.486006 86 V 0.880183 2.392282 87 V 0.909524 2.361299 88 V 0.922316 2.286001 89 V 0.952230 2.661599 90 V 0.987997 2.344866 91 V 1.010561 2.555382 92 V 1.023423 2.393052 93 V 1.203732 2.591408 94 V 1.208733 2.517032 95 V 1.230984 2.646627 96 V 1.233630 2.562344 97 V 1.252336 2.666637 98 V 1.269307 2.695229 99 V 1.283083 2.688727 100 V 1.311002 2.673545 101 V 1.557108 3.087487 102 V 1.558983 3.185250 103 V 1.632859 3.153210 104 V 1.677692 3.063745 105 V 1.682764 3.160550 106 V 1.689670 3.252615 107 V 1.701091 3.356047 108 V 1.752757 3.470202 109 V 1.815298 3.564826 110 V 1.832763 3.594894 111 V 1.879925 3.534913 112 V 1.890674 3.351438 113 V 1.934972 3.592565 114 V 1.952293 3.387691 115 V 1.983832 3.452886 116 V 2.056568 3.885228 117 V 2.073807 3.594711 118 V 2.098655 3.570891 119 V 2.120820 3.778984 120 V 2.161145 3.678052 121 V 2.338267 4.149437 122 V 2.369177 4.073493 123 V 2.400209 3.905949 124 V 2.466620 4.336291 125 V 2.503364 4.492505 126 V 2.520764 4.485835 127 V 2.529299 4.536100 128 V 2.635329 4.455365 129 V 2.818289 4.913055 130 V 3.148345 5.195219 131 V 3.839952 10.239300 132 V 3.864295 10.240705 133 V 3.904659 10.212787 134 V 3.979510 11.060265 135 V 4.103741 10.235634 136 V 4.116091 12.129797 137 V 4.196008 11.781039 138 V 4.456129 10.428755 Orbital energies and kinetic energies (beta): 1 2 1 O -101.704732 136.907174 2 O -10.452917 15.887713 3 O -10.437734 15.885269 4 O -10.433826 15.886915 5 O -10.420823 15.882194 6 O -10.415090 15.881078 7 O -10.407217 15.879763 8 O -10.406831 15.880533 9 O -9.621132 21.547794 10 O -7.385728 20.533502 11 O -7.374750 20.552740 12 O -7.374623 20.555345 13 O -1.077647 1.546536 14 O -1.032548 2.130059 15 O -0.965555 1.649442 16 O -0.959329 2.006305 17 O -0.870050 1.844162 18 O -0.815495 1.483990 19 O -0.786474 1.599845 20 O -0.720738 1.062678 21 O -0.673197 1.428495 22 O -0.661870 1.448724 23 O -0.642612 1.018531 24 O -0.635988 1.222874 25 O -0.625949 1.331990 26 O -0.587437 1.872986 27 O -0.565354 1.510219 28 O -0.554921 1.003220 29 O -0.548242 1.525584 30 O -0.467355 1.179938 31 O -0.465651 2.359287 32 O -0.457663 2.197206 33 V -0.388422 1.229186 34 V -0.211295 1.379821 35 V -0.199311 1.401146 36 V -0.133654 2.383095 37 V -0.082136 0.997874 38 V -0.064892 1.474689 39 V -0.059634 1.004535 40 V -0.026368 1.056746 41 V -0.019636 1.204741 42 V 0.001346 1.277272 43 V 0.009255 1.403958 44 V 0.013801 1.340916 45 V 0.039940 1.910471 46 V 0.086524 1.580214 47 V 0.099319 1.513302 48 V 0.119223 1.607457 49 V 0.131545 1.778005 50 V 0.225094 1.695661 51 V 0.272915 2.412359 52 V 0.295423 2.436211 53 V 0.295595 2.484689 54 V 0.316339 2.587431 55 V 0.323375 1.869336 56 V 0.327795 2.116354 57 V 0.342637 2.343798 58 V 0.352944 2.213435 59 V 0.380283 1.949828 60 V 0.380430 1.891546 61 V 0.399008 2.513792 62 V 0.401498 2.042430 63 V 0.408742 2.025906 64 V 0.417762 2.056727 65 V 0.447060 2.095625 66 V 0.450472 2.382712 67 V 0.474762 2.225914 68 V 0.498753 2.193724 69 V 0.513121 2.183298 70 V 0.564321 2.210011 71 V 0.593110 2.627368 72 V 0.636138 2.823559 73 V 0.647700 2.561366 74 V 0.659192 2.617630 75 V 0.660316 2.493426 76 V 0.683447 2.497392 77 V 0.716113 2.552350 78 V 0.722801 2.539564 79 V 0.729027 2.594968 80 V 0.730773 2.588658 81 V 0.742448 2.451234 82 V 0.801632 2.472088 83 V 0.815887 2.527192 84 V 0.825011 2.476464 85 V 0.828506 2.474319 86 V 0.885816 2.408477 87 V 0.912110 2.345833 88 V 0.924111 2.284692 89 V 0.956467 2.647930 90 V 0.990351 2.347023 91 V 1.012930 2.553757 92 V 1.037233 2.393140 93 V 1.212354 2.593047 94 V 1.212738 2.515702 95 V 1.238013 2.557598 96 V 1.243155 2.654655 97 V 1.265797 2.659630 98 V 1.280703 2.685442 99 V 1.290527 2.696850 100 V 1.317132 2.673298 101 V 1.561541 3.193024 102 V 1.566728 3.095416 103 V 1.639406 3.134799 104 V 1.684404 3.063593 105 V 1.689061 3.150824 106 V 1.693486 3.258307 107 V 1.706519 3.369728 108 V 1.754513 3.470674 109 V 1.821238 3.574668 110 V 1.838019 3.604567 111 V 1.894356 3.527851 112 V 1.902646 3.353328 113 V 1.942452 3.584015 114 V 1.961108 3.392546 115 V 1.998020 3.453658 116 V 2.058657 3.885020 117 V 2.087796 3.593383 118 V 2.104712 3.570169 119 V 2.122993 3.779577 120 V 2.172966 3.676816 121 V 2.354973 4.115377 122 V 2.372755 4.084003 123 V 2.412548 3.906134 124 V 2.471521 4.345393 125 V 2.505846 4.493509 126 V 2.522788 4.494040 127 V 2.531231 4.529348 128 V 2.644765 4.444377 129 V 2.820699 4.913462 130 V 3.151267 5.194656 131 V 3.846443 10.244702 132 V 3.874063 10.256461 133 V 3.906592 10.207382 134 V 3.981872 11.067885 135 V 4.105815 10.184041 136 V 4.122002 12.330165 137 V 4.200339 11.608624 138 V 4.462502 10.427382 Total kinetic energy from orbitals= 7.267410863006D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.01409 -15.83530 -5.65043 -5.28209 2 C(13) 0.03540 39.79164 14.19865 13.27306 3 C(13) 0.01076 12.09693 4.31649 4.03510 4 C(13) -0.01391 -15.63347 -5.57841 -5.21476 5 C(13) 0.04205 47.27073 16.86737 15.76782 6 C(13) 0.00042 0.46852 0.16718 0.15628 7 C(13) -0.00585 -6.57975 -2.34782 -2.19477 8 H(1) -0.00061 -2.70799 -0.96628 -0.90329 9 H(1) -0.00138 -6.15663 -2.19684 -2.05363 10 H(1) -0.00653 -29.17714 -10.41113 -9.73245 11 H(1) 0.00047 2.08940 0.74555 0.69695 12 H(1) -0.00265 -11.82642 -4.21996 -3.94487 13 Cl(35) 0.00384 1.68387 0.60085 0.56168 14 H(1) 0.02415 107.95440 38.52081 36.00971 15 H(1) 0.02415 107.95440 38.52081 36.00971 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.019192 -0.035253 0.054445 2 Atom -0.197447 -0.201009 0.398455 3 Atom -0.087335 -0.081798 0.169133 4 Atom 0.023238 0.028197 -0.051435 5 Atom -0.219707 -0.226172 0.445879 6 Atom -0.040594 -0.039032 0.079626 7 Atom -0.012019 -0.004602 0.016621 8 Atom -0.002675 0.008059 -0.005383 9 Atom -0.008860 0.014248 -0.005387 10 Atom 0.030235 -0.024423 -0.005812 11 Atom -0.001705 0.007112 -0.005407 12 Atom -0.012691 0.018591 -0.005900 13 Atom -0.141466 -0.142014 0.283480 14 Atom -0.001067 0.002155 -0.001089 15 Atom -0.001067 0.002155 -0.001089 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001146 0.000000 0.000000 2 Atom 0.000952 0.000000 0.000000 3 Atom 0.004090 0.000000 0.000000 4 Atom -0.002834 0.000000 0.000000 5 Atom -0.000643 0.000000 0.000000 6 Atom 0.004016 0.000000 0.000000 7 Atom -0.000725 0.000000 0.000000 8 Atom 0.005293 0.000000 0.000000 9 Atom 0.002278 0.000000 0.000000 10 Atom -0.016154 0.000000 0.000000 11 Atom 0.001793 0.000000 0.000000 12 Atom 0.000203 0.000000 0.000000 13 Atom 0.003531 0.000000 0.000000 14 Atom -0.005457 -0.004023 0.010400 15 Atom -0.005457 0.004023 -0.010400 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0353 -4.741 -1.692 -1.582 0.0708 0.9975 0.0000 1 C(13) Bbb -0.0191 -2.565 -0.915 -0.855 0.9975 -0.0708 0.0000 Bcc 0.0544 7.306 2.607 2.437 0.0000 0.0000 1.0000 Baa -0.2012 -27.005 -9.636 -9.008 -0.2431 0.9700 0.0000 2 C(13) Bbb -0.1972 -26.463 -9.443 -8.827 0.9700 0.2431 0.0000 Bcc 0.3985 53.469 19.079 17.835 0.0000 0.0000 1.0000 Baa -0.0895 -12.011 -4.286 -4.006 0.8833 -0.4687 0.0000 3 C(13) Bbb -0.0796 -10.685 -3.813 -3.564 0.4687 0.8833 0.0000 Bcc 0.1691 22.696 8.099 7.571 0.0000 0.0000 1.0000 Baa -0.0514 -6.902 -2.463 -2.302 0.0000 0.0000 1.0000 4 C(13) Bbb 0.0220 2.946 1.051 0.983 0.9106 0.4133 0.0000 Bcc 0.0295 3.956 1.412 1.320 -0.4133 0.9106 0.0000 Baa -0.2262 -30.359 -10.833 -10.127 0.0980 0.9952 0.0000 5 C(13) Bbb -0.2196 -29.474 -10.517 -9.831 0.9952 -0.0980 0.0000 Bcc 0.4459 59.833 21.350 19.958 0.0000 0.0000 1.0000 Baa -0.0439 -5.892 -2.102 -1.965 0.7717 -0.6360 0.0000 6 C(13) Bbb -0.0357 -4.794 -1.710 -1.599 0.6360 0.7717 0.0000 Bcc 0.0796 10.685 3.813 3.564 0.0000 0.0000 1.0000 Baa -0.0121 -1.622 -0.579 -0.541 0.9953 0.0963 0.0000 7 C(13) Bbb -0.0045 -0.608 -0.217 -0.203 -0.0963 0.9953 0.0000 Bcc 0.0166 2.230 0.796 0.744 0.0000 0.0000 1.0000 Baa -0.0054 -2.872 -1.025 -0.958 0.0000 0.0000 1.0000 8 H(1) Bbb -0.0048 -2.586 -0.923 -0.863 0.9252 -0.3795 0.0000 Bcc 0.0102 5.458 1.948 1.821 0.3795 0.9252 0.0000 Baa -0.0091 -4.846 -1.729 -1.616 0.9953 -0.0972 0.0000 9 H(1) Bbb -0.0054 -2.874 -1.026 -0.959 0.0000 0.0000 1.0000 Bcc 0.0145 7.721 2.755 2.575 0.0972 0.9953 0.0000 Baa -0.0288 -15.388 -5.491 -5.133 0.2638 0.9646 0.0000 10 H(1) Bbb -0.0058 -3.101 -1.107 -1.034 0.0000 0.0000 1.0000 Bcc 0.0347 18.489 6.597 6.167 0.9646 -0.2638 0.0000 Baa -0.0054 -2.885 -1.029 -0.962 0.0000 0.0000 1.0000 11 H(1) Bbb -0.0021 -1.097 -0.391 -0.366 0.9814 -0.1919 0.0000 Bcc 0.0075 3.982 1.421 1.328 0.1919 0.9814 0.0000 Baa -0.0127 -6.772 -2.416 -2.259 1.0000 -0.0065 0.0000 12 H(1) Bbb -0.0059 -3.148 -1.123 -1.050 0.0000 0.0000 1.0000 Bcc 0.0186 9.920 3.540 3.309 0.0065 1.0000 0.0000 Baa -0.1453 -7.604 -2.713 -2.536 -0.6792 0.7340 0.0000 13 Cl(35) Bbb -0.1382 -7.233 -2.581 -2.413 0.7340 0.6792 0.0000 Bcc 0.2835 14.837 5.294 4.949 0.0000 0.0000 1.0000 Baa -0.0100 -5.351 -1.909 -1.785 -0.0723 -0.6661 0.7424 14 H(1) Bbb -0.0041 -2.162 -0.771 -0.721 0.9102 0.2603 0.3222 Bcc 0.0141 7.512 2.681 2.506 -0.4079 0.6990 0.5874 Baa -0.0100 -5.351 -1.909 -1.785 0.0723 0.6661 0.7424 15 H(1) Bbb -0.0041 -2.162 -0.771 -0.721 0.9102 0.2603 -0.3222 Bcc 0.0141 7.512 2.681 2.506 -0.4079 0.6990 -0.5874 --------------------------------------------------------------------------------- ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: benzyl chloride molecular ion Storage needed: 57960 in NPA, 76834 in NBO ( 33553157 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 1.99898 2 C 1 S Val( 2S) 1.10877 3 C 1 S Ryd( 3S) 0.00102 4 C 1 S Ryd( 4S) 0.00004 5 C 1 px Val( 2p) 0.99026 6 C 1 px Ryd( 3p) 0.00533 7 C 1 py Val( 2p) 1.11889 8 C 1 py Ryd( 3p) 0.00396 9 C 1 pz Val( 2p) 1.28369 10 C 1 pz Ryd( 3p) 0.00196 11 C 1 dxy Ryd( 3d) 0.00143 12 C 1 dxz Ryd( 3d) 0.00077 13 C 1 dyz Ryd( 3d) 0.00141 14 C 1 dx2y2 Ryd( 3d) 0.00109 15 C 1 dz2 Ryd( 3d) 0.00100 16 C 2 S Cor( 1S) 1.99906 17 C 2 S Val( 2S) 0.93207 18 C 2 S Ryd( 3S) 0.00083 19 C 2 S Ryd( 4S) 0.00005 20 C 2 px Val( 2p) 1.06122 21 C 2 px Ryd( 3p) 0.00521 22 C 2 py Val( 2p) 1.08168 23 C 2 py Ryd( 3p) 0.00370 24 C 2 pz Val( 2p) 0.76354 25 C 2 pz Ryd( 3p) 0.00146 26 C 2 dxy Ryd( 3d) 0.00088 27 C 2 dxz Ryd( 3d) 0.00055 28 C 2 dyz Ryd( 3d) 0.00077 29 C 2 dx2y2 Ryd( 3d) 0.00074 30 C 2 dz2 Ryd( 3d) 0.00040 31 C 3 S Cor( 1S) 1.99905 32 C 3 S Val( 2S) 0.98602 33 C 3 S Ryd( 3S) 0.00072 34 C 3 S Ryd( 4S) 0.00004 35 C 3 px Val( 2p) 1.06151 36 C 3 px Ryd( 3p) 0.00419 37 C 3 py Val( 2p) 1.19883 38 C 3 py Ryd( 3p) 0.00515 39 C 3 pz Val( 2p) 0.88675 40 C 3 pz Ryd( 3p) 0.00033 41 C 3 dxy Ryd( 3d) 0.00082 42 C 3 dxz Ryd( 3d) 0.00048 43 C 3 dyz Ryd( 3d) 0.00037 44 C 3 dx2y2 Ryd( 3d) 0.00078 45 C 3 dz2 Ryd( 3d) 0.00045 46 C 4 S Cor( 1S) 1.99912 47 C 4 S Val( 2S) 0.98905 48 C 4 S Ryd( 3S) 0.00074 49 C 4 S Ryd( 4S) 0.00003 50 C 4 px Val( 2p) 1.15399 51 C 4 px Ryd( 3p) 0.00553 52 C 4 py Val( 2p) 1.12750 53 C 4 py Ryd( 3p) 0.00537 54 C 4 pz Val( 2p) 0.94353 55 C 4 pz Ryd( 3p) 0.00036 56 C 4 dxy Ryd( 3d) 0.00080 57 C 4 dxz Ryd( 3d) 0.00051 58 C 4 dyz Ryd( 3d) 0.00035 59 C 4 dx2y2 Ryd( 3d) 0.00072 60 C 4 dz2 Ryd( 3d) 0.00042 61 C 5 S Cor( 1S) 1.99918 62 C 5 S Val( 2S) 1.01698 63 C 5 S Ryd( 3S) 0.00049 64 C 5 S Ryd( 4S) 0.00003 65 C 5 px Val( 2p) 1.19218 66 C 5 px Ryd( 3p) 0.00521 67 C 5 py Val( 2p) 1.04995 68 C 5 py Ryd( 3p) 0.00389 69 C 5 pz Val( 2p) 0.74151 70 C 5 pz Ryd( 3p) 0.00026 71 C 5 dxy Ryd( 3d) 0.00084 72 C 5 dxz Ryd( 3d) 0.00039 73 C 5 dyz Ryd( 3d) 0.00058 74 C 5 dx2y2 Ryd( 3d) 0.00089 75 C 5 dz2 Ryd( 3d) 0.00049 76 C 6 S Cor( 1S) 1.99913 77 C 6 S Val( 2S) 0.99702 78 C 6 S Ryd( 3S) 0.00064 79 C 6 S Ryd( 4S) 0.00003 80 C 6 px Val( 2p) 1.05983 81 C 6 px Ryd( 3p) 0.00468 82 C 6 py Val( 2p) 1.20981 83 C 6 py Ryd( 3p) 0.00576 84 C 6 pz Val( 2p) 0.87641 85 C 6 pz Ryd( 3p) 0.00028 86 C 6 dxy Ryd( 3d) 0.00081 87 C 6 dxz Ryd( 3d) 0.00047 88 C 6 dyz Ryd( 3d) 0.00044 89 C 6 dx2y2 Ryd( 3d) 0.00079 90 C 6 dz2 Ryd( 3d) 0.00044 91 C 7 S Cor( 1S) 1.99904 92 C 7 S Val( 2S) 0.98032 93 C 7 S Ryd( 3S) 0.00077 94 C 7 S Ryd( 4S) 0.00004 95 C 7 px Val( 2p) 1.16504 96 C 7 px Ryd( 3p) 0.00550 97 C 7 py Val( 2p) 1.11803 98 C 7 py Ryd( 3p) 0.00487 99 C 7 pz Val( 2p) 0.93346 100 C 7 pz Ryd( 3p) 0.00059 101 C 7 dxy Ryd( 3d) 0.00080 102 C 7 dxz Ryd( 3d) 0.00050 103 C 7 dyz Ryd( 3d) 0.00032 104 C 7 dx2y2 Ryd( 3d) 0.00072 105 C 7 dz2 Ryd( 3d) 0.00042 106 H 8 S Val( 1S) 0.70682 107 H 8 S Ryd( 2S) 0.00136 108 H 9 S Val( 1S) 0.71364 109 H 9 S Ryd( 2S) 0.00063 110 H 10 S Val( 1S) 0.72225 111 H 10 S Ryd( 2S) 0.00065 112 H 11 S Val( 1S) 0.71108 113 H 11 S Ryd( 2S) 0.00061 114 H 12 S Val( 1S) 0.72251 115 H 12 S Ryd( 2S) 0.00086 116 Cl 13 S Cor( 1S) 2.00000 117 Cl 13 S Cor( 2S) 1.99983 118 Cl 13 S Val( 3S) 1.85382 119 Cl 13 S Ryd( 4S) 0.00339 120 Cl 13 S Ryd( 5S) 0.00000 121 Cl 13 px Cor( 2p) 1.99996 122 Cl 13 px Val( 3p) 1.51824 123 Cl 13 px Ryd( 4p) 0.00296 124 Cl 13 py Cor( 2p) 1.99996 125 Cl 13 py Val( 3p) 1.62150 126 Cl 13 py Ryd( 4p) 0.00279 127 Cl 13 pz Cor( 2p) 1.99998 128 Cl 13 pz Val( 3p) 1.92758 129 Cl 13 pz Ryd( 4p) 0.00214 130 Cl 13 dxy Ryd( 3d) 0.00405 131 Cl 13 dxz Ryd( 3d) 0.00094 132 Cl 13 dyz Ryd( 3d) 0.00074 133 Cl 13 dx2y2 Ryd( 3d) 0.00160 134 Cl 13 dz2 Ryd( 3d) 0.00140 135 H 14 S Val( 1S) 0.67576 136 H 14 S Ryd( 2S) 0.00154 137 H 15 S Val( 1S) 0.67576 138 H 15 S Ryd( 2S) 0.00154 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.51859 1.99898 4.50161 0.01801 6.51859 C 2 0.14785 1.99906 3.83850 0.01458 5.85215 C 3 -0.14550 1.99905 4.13311 0.01333 6.14550 C 4 -0.22803 1.99912 4.21407 0.01484 6.22803 C 5 -0.01287 1.99918 4.00062 0.01307 6.01287 C 6 -0.15654 1.99913 4.14308 0.01433 6.15654 C 7 -0.21043 1.99904 4.19685 0.01454 6.21043 H 8 0.29183 0.00000 0.70682 0.00136 0.70817 H 9 0.28573 0.00000 0.71364 0.00063 0.71427 H 10 0.27710 0.00000 0.72225 0.00065 0.72290 H 11 0.28831 0.00000 0.71108 0.00061 0.71169 H 12 0.27663 0.00000 0.72251 0.00086 0.72337 Cl 13 0.05912 9.99973 6.92114 0.02001 16.94088 H 14 0.32270 0.00000 0.67576 0.00154 0.67730 H 15 0.32270 0.00000 0.67576 0.00154 0.67730 ======================================================================= * Total * 1.00000 23.99330 40.87681 0.12989 65.00000 Natural Population -------------------------------------------------------- Core 23.99330 ( 99.9721% of 24) Valence 40.87681 ( 99.6995% of 41) Natural Minimal Basis 64.87011 ( 99.8002% of 65) Natural Rydberg Basis 0.12989 ( 0.1998% of 65) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 3.39)3p( 0.01)3d( 0.01) C 2 [core]2S( 0.93)2p( 2.91)3p( 0.01) C 3 [core]2S( 0.99)2p( 3.15)3p( 0.01) C 4 [core]2S( 0.99)2p( 3.23)3p( 0.01) C 5 [core]2S( 1.02)2p( 2.98)3p( 0.01) C 6 [core]2S( 1.00)2p( 3.15)3p( 0.01) C 7 [core]2S( 0.98)2p( 3.22)3p( 0.01) H 8 1S( 0.71) H 9 1S( 0.71) H 10 1S( 0.72) H 11 1S( 0.71) H 12 1S( 0.72) Cl 13 [core]3S( 1.85)3p( 5.07)3d( 0.01)4p( 0.01) H 14 1S( 0.68) H 15 1S( 0.68) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 0.99949 -10.31953 2 C 1 S Val( 2S) 0.55270 -0.51413 3 C 1 S Ryd( 3S) 0.00051 1.08360 4 C 1 S Ryd( 4S) 0.00002 4.01206 5 C 1 px Val( 2p) 0.49258 -0.33068 6 C 1 px Ryd( 3p) 0.00269 0.42505 7 C 1 py Val( 2p) 0.55646 -0.34089 8 C 1 py Ryd( 3p) 0.00200 0.48137 9 C 1 pz Val( 2p) 0.65275 -0.33106 10 C 1 pz Ryd( 3p) 0.00103 0.49312 11 C 1 dxy Ryd( 3d) 0.00071 1.93937 12 C 1 dxz Ryd( 3d) 0.00040 1.57461 13 C 1 dyz Ryd( 3d) 0.00085 1.94870 14 C 1 dx2y2 Ryd( 3d) 0.00053 1.87432 15 C 1 dz2 Ryd( 3d) 0.00051 1.83264 16 C 2 S Cor( 1S) 0.99953 -10.31235 17 C 2 S Val( 2S) 0.47240 -0.42335 18 C 2 S Ryd( 3S) 0.00043 0.80095 19 C 2 S Ryd( 4S) 0.00002 3.97812 20 C 2 px Val( 2p) 0.53285 -0.28644 21 C 2 px Ryd( 3p) 0.00260 0.90501 22 C 2 py Val( 2p) 0.54250 -0.27793 23 C 2 py Ryd( 3p) 0.00185 0.71563 24 C 2 pz Val( 2p) 0.54016 -0.35832 25 C 2 pz Ryd( 3p) 0.00092 0.46303 26 C 2 dxy Ryd( 3d) 0.00044 2.20188 27 C 2 dxz Ryd( 3d) 0.00035 1.65159 28 C 2 dyz Ryd( 3d) 0.00043 1.66197 29 C 2 dx2y2 Ryd( 3d) 0.00037 2.16240 30 C 2 dz2 Ryd( 3d) 0.00010 2.04305 31 C 3 S Cor( 1S) 0.99953 -10.27770 32 C 3 S Val( 2S) 0.49524 -0.40947 33 C 3 S Ryd( 3S) 0.00037 0.91541 34 C 3 S Ryd( 4S) 0.00002 3.87509 35 C 3 px Val( 2p) 0.53063 -0.25676 36 C 3 px Ryd( 3p) 0.00210 0.56949 37 C 3 py Val( 2p) 0.59934 -0.27646 38 C 3 py Ryd( 3p) 0.00260 0.89530 39 C 3 pz Val( 2p) 0.51142 -0.33424 40 C 3 pz Ryd( 3p) 0.00020 0.42248 41 C 3 dxy Ryd( 3d) 0.00041 2.15340 42 C 3 dxz Ryd( 3d) 0.00025 1.70672 43 C 3 dyz Ryd( 3d) 0.00023 1.57918 44 C 3 dx2y2 Ryd( 3d) 0.00039 2.18425 45 C 3 dz2 Ryd( 3d) 0.00018 2.05970 46 C 4 S Cor( 1S) 0.99956 -10.26241 47 C 4 S Val( 2S) 0.49241 -0.39269 48 C 4 S Ryd( 3S) 0.00038 0.99644 49 C 4 S Ryd( 4S) 0.00001 3.79901 50 C 4 px Val( 2p) 0.57559 -0.25616 51 C 4 px Ryd( 3p) 0.00281 0.71821 52 C 4 py Val( 2p) 0.56001 -0.25712 53 C 4 py Ryd( 3p) 0.00270 0.69564 54 C 4 pz Val( 2p) 0.45375 -0.30593 55 C 4 pz Ryd( 3p) 0.00017 0.42616 56 C 4 dxy Ryd( 3d) 0.00040 2.15351 57 C 4 dxz Ryd( 3d) 0.00026 1.66532 58 C 4 dyz Ryd( 3d) 0.00027 1.65483 59 C 4 dx2y2 Ryd( 3d) 0.00035 2.18721 60 C 4 dz2 Ryd( 3d) 0.00021 2.07685 61 C 5 S Cor( 1S) 0.99959 -10.30067 62 C 5 S Val( 2S) 0.51632 -0.44497 63 C 5 S Ryd( 3S) 0.00024 0.90135 64 C 5 S Ryd( 4S) 0.00002 3.85906 65 C 5 px Val( 2p) 0.59937 -0.27491 66 C 5 px Ryd( 3p) 0.00262 0.88154 67 C 5 py Val( 2p) 0.52800 -0.25239 68 C 5 py Ryd( 3p) 0.00192 0.54221 69 C 5 pz Val( 2p) 0.55231 -0.35636 70 C 5 pz Ryd( 3p) 0.00023 0.40757 71 C 5 dxy Ryd( 3d) 0.00042 2.12752 72 C 5 dxz Ryd( 3d) 0.00024 1.54843 73 C 5 dyz Ryd( 3d) 0.00031 1.67016 74 C 5 dx2y2 Ryd( 3d) 0.00045 2.12415 75 C 5 dz2 Ryd( 3d) 0.00013 2.00541 76 C 6 S Cor( 1S) 0.99957 -10.27331 77 C 6 S Val( 2S) 0.49891 -0.40608 78 C 6 S Ryd( 3S) 0.00032 0.99020 79 C 6 S Ryd( 4S) 0.00002 3.79950 80 C 6 px Val( 2p) 0.52860 -0.24572 81 C 6 px Ryd( 3p) 0.00235 0.52289 82 C 6 py Val( 2p) 0.60378 -0.26839 83 C 6 py Ryd( 3p) 0.00291 0.90220 84 C 6 pz Val( 2p) 0.47374 -0.31857 85 C 6 pz Ryd( 3p) 0.00018 0.42225 86 C 6 dxy Ryd( 3d) 0.00040 2.16209 87 C 6 dxz Ryd( 3d) 0.00028 1.71788 88 C 6 dyz Ryd( 3d) 0.00026 1.57431 89 C 6 dx2y2 Ryd( 3d) 0.00039 2.15615 90 C 6 dz2 Ryd( 3d) 0.00019 2.05391 91 C 7 S Cor( 1S) 0.99952 -10.25910 92 C 7 S Val( 2S) 0.48951 -0.38756 93 C 7 S Ryd( 3S) 0.00039 0.95004 94 C 7 S Ryd( 4S) 0.00002 3.85944 95 C 7 px Val( 2p) 0.58228 -0.26271 96 C 7 px Ryd( 3p) 0.00278 0.76586 97 C 7 py Val( 2p) 0.55607 -0.25408 98 C 7 py Ryd( 3p) 0.00245 0.69535 99 C 7 pz Val( 2p) 0.47625 -0.31194 100 C 7 pz Ryd( 3p) 0.00034 0.42966 101 C 7 dxy Ryd( 3d) 0.00040 2.17018 102 C 7 dxz Ryd( 3d) 0.00023 1.66139 103 C 7 dyz Ryd( 3d) 0.00026 1.66692 104 C 7 dx2y2 Ryd( 3d) 0.00035 2.20660 105 C 7 dz2 Ryd( 3d) 0.00020 2.09232 106 H 8 S Val( 1S) 0.35296 -0.06341 107 H 8 S Ryd( 2S) 0.00066 0.42535 108 H 9 S Val( 1S) 0.35571 -0.06625 109 H 9 S Ryd( 2S) 0.00031 0.38983 110 H 10 S Val( 1S) 0.35554 -0.07773 111 H 10 S Ryd( 2S) 0.00032 0.38452 112 H 11 S Val( 1S) 0.35603 -0.06403 113 H 11 S Ryd( 2S) 0.00030 0.38968 114 H 12 S Val( 1S) 0.35902 -0.08501 115 H 12 S Ryd( 2S) 0.00042 0.39003 116 Cl 13 S Cor( 1S) 1.00000 -100.45030 117 Cl 13 S Cor( 2S) 0.99992 -10.59014 118 Cl 13 S Val( 3S) 0.92709 -1.13207 119 Cl 13 S Ryd( 4S) 0.00170 0.45026 120 Cl 13 S Ryd( 5S) 0.00000 4.07569 121 Cl 13 px Cor( 2p) 0.99998 -7.37634 122 Cl 13 px Val( 3p) 0.75885 -0.44140 123 Cl 13 px Ryd( 4p) 0.00148 0.36755 124 Cl 13 py Cor( 2p) 0.99998 -7.37489 125 Cl 13 py Val( 3p) 0.81068 -0.44549 126 Cl 13 py Ryd( 4p) 0.00139 0.34246 127 Cl 13 pz Cor( 2p) 1.00000 -7.37177 128 Cl 13 pz Val( 3p) 0.98653 -0.47085 129 Cl 13 pz Ryd( 4p) 0.00109 0.33843 130 Cl 13 dxy Ryd( 3d) 0.00202 0.95911 131 Cl 13 dxz Ryd( 3d) 0.00046 0.77076 132 Cl 13 dyz Ryd( 3d) 0.00037 0.75359 133 Cl 13 dx2y2 Ryd( 3d) 0.00080 0.82174 134 Cl 13 dz2 Ryd( 3d) 0.00070 0.80735 135 H 14 S Val( 1S) 0.35443 -0.09888 136 H 14 S Ryd( 2S) 0.00088 0.45752 137 H 15 S Val( 1S) 0.35443 -0.09888 138 H 15 S Ryd( 2S) 0.00088 0.45752 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.26322 0.99949 2.25448 0.00925 3.26322 C 2 -0.09496 0.99953 2.08791 0.00751 3.09496 C 3 -0.14291 0.99953 2.13663 0.00675 3.14291 C 4 -0.08888 0.99956 2.08176 0.00756 3.08888 C 5 -0.20217 0.99959 2.19600 0.00658 3.20217 C 6 -0.11189 0.99957 2.10503 0.00729 3.11189 C 7 -0.11104 0.99952 2.10411 0.00741 3.11104 H 8 0.14637 0.00000 0.35296 0.00066 0.35363 H 9 0.14398 0.00000 0.35571 0.00031 0.35602 H 10 0.14414 0.00000 0.35554 0.00032 0.35586 H 11 0.14368 0.00000 0.35603 0.00030 0.35632 H 12 0.14056 0.00000 0.35902 0.00042 0.35944 Cl 13 0.00697 4.99987 3.48315 0.01001 8.49303 H 14 0.14468 0.00000 0.35443 0.00088 0.35532 H 15 0.14468 0.00000 0.35443 0.00088 0.35532 ======================================================================= * Total * 0.00000 11.99666 20.93720 0.06613 33.00000 Natural Population -------------------------------------------------------- Core 11.99666 ( 99.9722% of 12) Valence 20.93720 ( 99.7010% of 21) Natural Minimal Basis 32.93387 ( 99.7996% of 33) Natural Rydberg Basis 0.06613 ( 0.2004% of 33) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.55)2p( 1.70)3p( 0.01) C 2 [core]2S( 0.47)2p( 1.62)3p( 0.01) C 3 [core]2S( 0.50)2p( 1.64) C 4 [core]2S( 0.49)2p( 1.59)3p( 0.01) C 5 [core]2S( 0.52)2p( 1.68) C 6 [core]2S( 0.50)2p( 1.61)3p( 0.01) C 7 [core]2S( 0.49)2p( 1.61)3p( 0.01) H 8 1S( 0.35) H 9 1S( 0.36) H 10 1S( 0.36) H 11 1S( 0.36) H 12 1S( 0.36) Cl 13 [core]3S( 0.93)3p( 2.56) H 14 1S( 0.35) H 15 1S( 0.35) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 31.43284 1.56716 12 15 0 6 3 3 0.03 2(2) 0.90 31.43284 1.56716 12 15 0 6 3 3 0.03 3(1) 0.80 31.99542 1.00458 12 17 0 4 1 3 0.03 4(2) 0.80 32.01447 0.98553 12 17 0 4 1 3 0.03 5(3) 0.80 31.99542 1.00458 12 17 0 4 1 3 0.03 6(4) 0.80 32.01447 0.98553 12 17 0 4 1 3 0.03 The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000100) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.200 to 0.250 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000100) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.250 to 0.300 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000100) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.300 to 0.350 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000100) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.350 to 0.400 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000100) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.400 to 0.450 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000100) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.450 to 0.500 and the NBO search repeated. 7(1) 0.70 31.38584 1.61416 12 16 0 5 2 5 0.22 8(2) 0.70 32.01447 0.98553 12 17 0 4 1 3 0.03 9(3) 0.70 31.99542 1.00458 12 17 0 4 1 3 0.03 10(4) 0.70 31.38584 1.61416 12 16 0 5 2 5 0.22 11(5) 0.70 32.01447 0.98553 12 17 0 4 1 3 0.03 12(1) 0.60 29.57182 3.42818 12 10 0 11 1 10 0.22 13(2) 0.60 29.89881 3.10119 12 11 0 10 0 10 0.22 14(3) 0.60 29.89881 3.10119 12 11 0 10 0 10 0.22 15(1) 0.50 26.44679 6.55321 12 4 0 17 0 18 0.36 16(2) 0.50 26.47373 6.52627 12 4 0 17 0 18 0.35 17(3) 0.50 26.46897 6.53103 12 4 0 17 0 18 0.37 18(4) 0.50 26.47373 6.52627 12 4 0 17 0 18 0.35 19(1) 0.70 32.01447 0.98553 12 17 0 4 1 3 0.03 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 11.99667 ( 99.972% of 12) Valence Lewis 20.01781 ( 95.323% of 21) ================== ============================ Total Lewis 32.01447 ( 97.014% of 33) ----------------------------------------------------- Valence non-Lewis 0.94255 ( 2.856% of 33) Rydberg non-Lewis 0.04298 ( 0.130% of 33) ================== ============================ Total non-Lewis 0.98553 ( 2.986% of 33) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99352) BD ( 1) C 1 - C 2 ( 48.72%) 0.6980* C 1 s( 29.94%)p 2.34( 70.01%)d 0.00( 0.05%) 0.0003 0.5469 -0.0189 0.0019 0.7505 0.0118 -0.3695 -0.0106 0.0000 0.0000 -0.0149 0.0000 0.0000 0.0130 -0.0106 ( 51.28%) 0.7161* C 2 s( 32.63%)p 2.06( 67.34%)d 0.00( 0.03%) -0.0001 0.5713 -0.0005 -0.0009 -0.7798 0.0081 0.2551 -0.0065 0.0000 0.0000 -0.0098 0.0000 0.0000 0.0123 -0.0079 2. (0.99674) BD ( 1) C 1 -Cl 13 ( 47.52%) 0.6893* C 1 s( 20.52%)p 3.87( 79.32%)d 0.01( 0.15%) -0.0001 -0.4530 0.0010 0.0050 0.6360 0.0152 0.6231 -0.0134 0.0000 0.0000 -0.0328 0.0000 0.0000 -0.0010 0.0216 ( 52.48%) 0.7245*Cl 13 s( 15.17%)p 5.56( 84.33%)d 0.03( 0.50%) 0.0000 -0.0001 -0.3860 0.0523 -0.0004 -0.0001 -0.6900 0.0427 0.0000 -0.6030 0.0418 0.0000 0.0000 0.0000 -0.0601 0.0000 0.0000 -0.0109 0.0356 3. (0.98790) BD ( 1) C 1 - H 14 ( 64.82%) 0.8051* C 1 s( 24.77%)p 3.03( 75.16%)d 0.00( 0.07%) -0.0001 0.4977 0.0071 0.0010 -0.1224 -0.0186 0.4865 -0.0023 0.7068 -0.0055 -0.0025 -0.0023 0.0211 -0.0070 0.0132 ( 35.18%) 0.5931* H 14 s(100.00%) 1.0000 0.0036 4. (0.98790) BD ( 1) C 1 - H 15 ( 64.82%) 0.8051* C 1 s( 24.77%)p 3.03( 75.16%)d 0.00( 0.07%) -0.0001 0.4977 0.0071 0.0010 -0.1224 -0.0186 0.4865 -0.0023 -0.7068 0.0055 -0.0025 0.0023 -0.0211 -0.0070 0.0132 ( 35.18%) 0.5931* H 15 s(100.00%) 1.0000 0.0036 5. (0.98791) BD ( 1) C 2 - C 3 ( 51.42%) 0.7171* C 2 s( 32.56%)p 2.07( 67.40%)d 0.00( 0.04%) -0.0002 0.5706 0.0031 -0.0003 0.6007 -0.0077 0.5595 0.0087 0.0000 0.0000 0.0180 0.0000 0.0000 0.0009 -0.0083 ( 48.58%) 0.6970* C 3 s( 32.17%)p 2.11( 67.79%)d 0.00( 0.05%) 0.0000 0.5671 -0.0043 0.0008 -0.6108 -0.0182 -0.5517 0.0114 0.0000 0.0000 0.0186 0.0000 0.0000 -0.0005 -0.0102 6. (0.99033) BD ( 1) C 2 - C 7 ( 51.76%) 0.7194* C 2 s( 34.78%)p 1.87( 65.19%)d 0.00( 0.03%) -0.0001 0.5897 0.0009 0.0012 0.1739 -0.0176 -0.7882 -0.0053 0.0000 0.0000 -0.0082 0.0000 0.0000 -0.0147 -0.0071 ( 48.24%) 0.6946* C 7 s( 32.34%)p 2.09( 67.61%)d 0.00( 0.05%) 0.0000 0.5687 -0.0083 0.0006 -0.1983 -0.0251 0.7976 0.0033 0.0000 0.0000 -0.0054 0.0000 0.0000 -0.0175 -0.0112 7. (0.99164) BD ( 1) C 3 - C 4 ( 50.54%) 0.7109* C 3 s( 36.67%)p 1.73( 63.29%)d 0.00( 0.04%) -0.0001 0.6055 -0.0116 0.0015 0.7629 0.0244 -0.2225 0.0287 0.0000 0.0000 -0.0121 0.0000 0.0000 0.0117 -0.0098 ( 49.46%) 0.7033* C 4 s( 35.22%)p 1.84( 64.73%)d 0.00( 0.04%) 0.0000 0.5934 -0.0123 0.0005 -0.7663 -0.0068 0.2420 0.0379 0.0000 0.0000 -0.0059 0.0000 0.0000 0.0162 -0.0117 8. (0.82686) BD ( 2) C 3 - C 4 ( 54.19%) 0.7361* C 3 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 0.0000 0.0000 0.9998 -0.0020 0.0000 0.0119 -0.0183 0.0000 0.0000 ( 45.81%) 0.6768* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0031 0.0000 -0.0244 -0.0086 0.0000 0.0000 9. (0.99083) BD ( 1) C 3 - H 12 ( 64.12%) 0.8008* C 3 s( 31.11%)p 2.21( 68.84%)d 0.00( 0.05%) -0.0003 0.5576 0.0141 -0.0013 -0.2083 0.0170 0.8028 -0.0123 0.0000 0.0000 -0.0096 0.0000 0.0000 -0.0160 -0.0111 ( 35.88%) 0.5990* H 12 s(100.00%) 1.0000 0.0027 10. (0.99247) BD ( 1) C 4 - C 5 ( 49.74%) 0.7052* C 4 s( 32.89%)p 2.04( 67.07%)d 0.00( 0.05%) -0.0001 0.5734 -0.0081 -0.0002 0.1922 0.0378 -0.7952 -0.0068 0.0000 0.0000 -0.0044 0.0000 0.0000 -0.0175 -0.0114 ( 50.26%) 0.7090* C 5 s( 35.03%)p 1.85( 64.93%)d 0.00( 0.04%) 0.0000 0.5918 -0.0052 0.0017 -0.1659 0.0303 0.7877 0.0200 0.0000 0.0000 -0.0099 0.0000 0.0000 -0.0154 -0.0079 11. (0.99016) BD ( 1) C 4 - H 11 ( 64.41%) 0.8026* C 4 s( 31.87%)p 2.14( 68.09%)d 0.00( 0.05%) -0.0003 0.5643 0.0148 -0.0004 0.6112 -0.0152 0.5539 -0.0130 0.0000 0.0000 0.0175 0.0000 0.0000 0.0019 -0.0120 ( 35.59%) 0.5966* H 11 s(100.00%) 1.0000 0.0017 12. (0.99264) BD ( 1) C 5 - C 6 ( 50.27%) 0.7090* C 5 s( 34.06%)p 1.94( 65.90%)d 0.00( 0.04%) -0.0001 0.5836 -0.0043 0.0012 -0.5854 0.0145 -0.5612 -0.0331 0.0000 0.0000 0.0184 0.0000 0.0000 0.0034 -0.0078 ( 49.73%) 0.7052* C 6 s( 32.51%)p 2.07( 67.44%)d 0.00( 0.05%) -0.0001 0.5702 -0.0071 -0.0004 0.6053 0.0343 0.5537 -0.0161 0.0000 0.0000 0.0185 0.0000 0.0000 -0.0017 -0.0104 13. (0.99240) BD ( 1) C 5 - H 10 ( 64.45%) 0.8028* C 5 s( 30.88%)p 2.24( 69.07%)d 0.00( 0.05%) -0.0003 0.5556 0.0130 -0.0010 0.7924 -0.0164 -0.2499 0.0059 0.0000 0.0000 -0.0115 0.0000 0.0000 0.0161 -0.0090 ( 35.55%) 0.5962* H 10 s(100.00%) 1.0000 0.0036 14. (0.99173) BD ( 1) C 6 - C 7 ( 49.69%) 0.7049* C 6 s( 35.98%)p 1.78( 63.97%)d 0.00( 0.04%) 0.0000 0.5998 -0.0097 0.0015 -0.7674 -0.0247 0.2222 -0.0285 0.0000 0.0000 -0.0125 0.0000 0.0000 0.0120 -0.0109 ( 50.31%) 0.7093* C 7 s( 35.67%)p 1.80( 64.29%)d 0.00( 0.04%) -0.0001 0.5971 -0.0121 0.0006 0.7656 0.0050 -0.2351 -0.0385 0.0000 0.0000 -0.0054 0.0000 0.0000 0.0163 -0.0108 15. (0.80667) BD ( 2) C 6 - C 7 ( 49.81%) 0.7058* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0051 0.0000 -0.0131 0.0202 0.0000 0.0000 ( 50.19%) 0.7084* C 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0006 0.0000 0.0217 0.0109 0.0000 0.0000 16. (0.99090) BD ( 1) C 6 - H 9 ( 64.44%) 0.8028* C 6 s( 31.47%)p 2.18( 68.48%)d 0.00( 0.05%) 0.0003 -0.5609 -0.0138 0.0006 -0.2057 0.0068 0.8013 -0.0179 0.0000 0.0000 0.0092 0.0000 0.0000 0.0159 0.0112 ( 35.56%) 0.5963* H 9 s(100.00%) -1.0000 -0.0022 17. (0.98963) BD ( 1) C 7 - H 8 ( 64.83%) 0.8052* C 7 s( 31.95%)p 2.13( 68.00%)d 0.00( 0.04%) 0.0004 -0.5651 -0.0151 0.0009 0.6106 -0.0201 0.5539 -0.0050 0.0000 0.0000 -0.0174 0.0000 0.0000 -0.0024 0.0116 ( 35.17%) 0.5930* H 8 s(100.00%) -1.0000 -0.0037 18. (0.99949) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.99953) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (0.99953) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (0.99956) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.99960) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (0.99957) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (0.99952) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.00000) CR ( 1)Cl 13 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 26. (0.99992) CR ( 2)Cl 13 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (0.99998) CR ( 3)Cl 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (0.99998) CR ( 4)Cl 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.00000) CR ( 5)Cl 13 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 30. (0.54028) LP*( 1) C 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0020 0.0000 0.0141 -0.0038 0.0000 0.0000 31. (0.55257) LP ( 1) C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0113 0.0000 -0.0181 0.0046 0.0000 0.0000 32. (0.99771) LP ( 1)Cl 13 s( 84.96%)p 0.18( 15.03%)d 0.00( 0.01%) 0.0000 -0.0002 0.9217 0.0118 0.0000 -0.0001 -0.2681 0.0122 -0.0001 -0.2796 0.0086 0.0000 0.0000 0.0000 -0.0084 0.0000 0.0000 -0.0011 0.0052 33. (0.98714) LP ( 2)Cl 13 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0180 0.0000 0.0148 0.0087 0.0000 0.0000 34. (0.98016) LP ( 3)Cl 13 s( 0.11%)p99.99( 99.86%)d 0.33( 0.04%) 0.0000 -0.0001 0.0314 -0.0098 -0.0008 0.0000 -0.6678 -0.0121 -0.0001 0.7432 0.0113 0.0000 0.0000 0.0000 0.0040 0.0000 0.0000 -0.0183 0.0016 35. (0.00257) RY*( 1) C 1 s( 0.99%)p90.57( 89.27%)d 9.89( 9.74%) 0.0000 -0.0165 0.0966 0.0161 0.0174 -0.8873 -0.0215 -0.3234 0.0000 0.0000 -0.0804 0.0000 0.0000 -0.2985 0.0433 36. (0.00209) RY*( 2) C 1 s( 7.36%)p11.51( 84.68%)d 1.08( 7.96%) 0.0000 -0.0023 0.2712 -0.0060 0.0316 -0.2335 -0.0008 0.8895 0.0000 0.0000 0.1691 0.0000 0.0000 -0.2259 -0.0006 37. (0.00146) RY*( 3) C 1 s( 0.00%)p 1.00( 66.62%)d 0.50( 33.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.8162 0.0000 0.5060 0.2790 0.0000 0.0000 38. (0.00026) RY*( 4) C 1 s( 0.00%)p 1.00( 3.66%)d26.34( 96.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0308 -0.1887 0.0000 -0.2226 0.9560 0.0000 0.0000 39. (0.00025) RY*( 5) C 1 s( 46.69%)p 0.30( 13.93%)d 0.84( 39.38%) 0.0000 0.0109 0.6820 0.0410 -0.0077 0.3345 -0.0242 -0.1637 0.0000 0.0000 -0.3888 0.0000 0.0000 -0.4654 0.1613 40. (0.00007) RY*( 6) C 1 s( 27.21%)p 0.16( 4.25%)d 2.52( 68.54%) 41. (0.00001) RY*( 7) C 1 s( 0.00%)p 1.00( 29.82%)d 2.35( 70.18%) 42. (0.00000) RY*( 8) C 1 s( 99.18%)p 0.00( 0.07%)d 0.01( 0.75%) 43. (0.00001) RY*( 9) C 1 s( 17.32%)p 0.45( 7.81%)d 4.32( 74.86%) 44. (0.00001) RY*(10) C 1 s( 1.25%)p 0.19( 0.24%)d78.84( 98.51%) 45. (0.00269) RY*( 1) C 2 s( 4.39%)p20.50( 89.93%)d 1.29( 5.68%) 0.0000 -0.0100 0.2087 -0.0141 -0.0182 -0.9468 0.0107 -0.0493 0.0000 0.0000 0.1883 0.0000 0.0000 -0.1452 0.0153 46. (0.00185) RY*( 2) C 2 s( 0.28%)p99.99( 95.76%)d14.08( 3.96%) 0.0000 0.0015 0.0530 -0.0025 -0.0108 -0.0212 -0.0033 0.9783 0.0000 0.0000 -0.0577 0.0000 0.0000 -0.1895 0.0199 47. (0.00111) RY*( 3) C 2 s( 0.00%)p 1.00( 80.85%)d 0.24( 19.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.8991 0.0000 -0.3472 0.2664 0.0000 0.0000 48. (0.00038) RY*( 4) C 2 s( 0.00%)p 1.00( 2.47%)d39.44( 97.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0012 -0.1572 0.0000 0.3119 0.9370 0.0000 0.0000 49. (0.00034) RY*( 5) C 2 s( 86.69%)p 0.04( 3.12%)d 0.12( 10.19%) 0.0000 0.0000 0.9302 0.0401 0.0052 0.1578 0.0034 -0.0788 0.0000 0.0000 -0.3097 0.0000 0.0000 -0.0670 0.0394 50. (0.00011) RY*( 6) C 2 s( 7.40%)p 0.42( 3.08%)d12.10( 89.53%) 0.0000 0.0018 0.2622 0.0724 -0.0042 0.0718 -0.0217 0.1585 0.0000 0.0000 0.6476 0.0000 0.0000 0.6892 0.0292 51. (0.00009) RY*( 7) C 2 s( 0.00%)p 1.00( 16.70%)d 4.99( 83.30%) 52. (0.00005) RY*( 8) C 2 s( 11.21%)p 0.68( 7.57%)d 7.25( 81.23%) 53. (0.00002) RY*( 9) C 2 s( 89.83%)p 0.01( 0.48%)d 0.11( 9.70%) 54. (0.00001) RY*(10) C 2 s( 0.24%)p 0.63( 0.15%)d99.99( 99.61%) 55. (0.00253) RY*( 1) C 3 s( 0.09%)p99.99( 92.79%)d78.35( 7.12%) 0.0000 0.0075 0.0287 0.0056 0.0049 0.4336 -0.0332 -0.8595 0.0000 0.0000 -0.1118 0.0000 0.0000 -0.2416 -0.0179 56. (0.00133) RY*( 2) C 3 s( 1.20%)p79.59( 95.49%)d 2.76( 3.31%) 0.0000 -0.0185 0.1004 0.0396 -0.0262 0.8793 -0.0054 0.4254 0.0000 0.0000 0.1800 0.0000 0.0000 -0.0081 0.0259 57. (0.00034) RY*( 3) C 3 s( 0.00%)p 1.00( 28.86%)d 2.47( 71.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0052 -0.5372 0.0000 0.7910 0.2927 0.0000 0.0000 58. (0.00017) RY*( 4) C 3 s( 0.00%)p 1.00( 60.15%)d 0.66( 39.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0092 0.7755 0.0000 0.5996 -0.1973 0.0000 0.0000 59. (0.00016) RY*( 5) C 3 s( 95.89%)p 0.02( 1.81%)d 0.02( 2.30%) 0.0000 0.0041 0.9728 0.1124 0.0160 -0.1306 -0.0132 -0.0241 0.0000 0.0000 0.1227 0.0000 0.0000 -0.0867 0.0209 60. (0.00005) RY*( 6) C 3 s( 8.73%)p 0.28( 2.43%)d10.17( 88.84%) 61. (0.00001) RY*( 7) C 3 s( 92.89%)p 0.01( 0.59%)d 0.07( 6.51%) 62. (0.00001) RY*( 8) C 3 s( 0.81%)p 8.22( 6.66%)d99.99( 92.53%) 63. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 11.04%)d 8.06( 88.96%) 64. (0.00001) RY*(10) C 3 s( 0.42%)p 0.73( 0.31%)d99.99( 99.26%) 65. (0.00258) RY*( 1) C 4 s( 0.21%)p99.99( 92.81%)d33.94( 6.98%) 0.0000 -0.0122 0.0418 0.0126 0.0252 0.7161 0.0271 0.6434 0.0000 0.0000 -0.2624 0.0000 0.0000 -0.0243 0.0181 66. (0.00156) RY*( 2) C 4 s( 0.34%)p99.99( 98.62%)d 3.04( 1.04%) 0.0000 0.0024 0.0583 -0.0003 -0.0299 0.6630 0.0296 -0.7381 0.0000 0.0000 -0.0008 0.0000 0.0000 0.1018 -0.0034 67. (0.00032) RY*( 3) C 4 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0103 -0.0054 0.0000 -0.6789 0.7341 0.0000 0.0000 68. (0.00018) RY*( 4) C 4 s( 0.00%)p 1.00( 90.17%)d 0.11( 9.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0045 0.9496 0.0000 -0.2336 -0.2091 0.0000 0.0000 69. (0.00013) RY*( 5) C 4 s( 94.16%)p 0.00( 0.21%)d 0.06( 5.63%) 0.0000 0.0034 0.9692 0.0473 -0.0200 -0.0279 -0.0114 0.0281 0.0000 0.0000 0.1634 0.0000 0.0000 -0.1709 0.0204 70. (0.00005) RY*( 6) C 4 s( 2.76%)p 0.47( 1.29%)d34.80( 95.95%) 71. (0.00001) RY*( 7) C 4 s( 99.92%)p 0.00( 0.02%)d 0.00( 0.06%) 72. (0.00000) RY*( 8) C 4 s( 0.00%)p 1.00( 9.88%)d 9.12( 90.12%) 73. (0.00001) RY*( 9) C 4 s( 2.49%)p 2.85( 7.11%)d36.27( 90.40%) 74. (0.00001) RY*(10) C 4 s( 0.14%)p 0.34( 0.05%)d99.99( 99.81%) 75. (0.00232) RY*( 1) C 5 s( 0.60%)p99.99( 90.64%)d14.67( 8.76%) 0.0000 -0.0158 0.0745 0.0130 0.0355 0.9042 -0.0096 -0.2956 0.0000 0.0000 0.1694 0.0000 0.0000 -0.2405 0.0333 76. (0.00114) RY*( 2) C 5 s( 0.02%)p99.99( 97.68%)d99.99( 2.30%) 0.0000 -0.0011 0.0131 0.0035 -0.0104 0.3036 -0.0335 0.9399 0.0000 0.0000 0.1279 0.0000 0.0000 0.0811 0.0064 77. (0.00032) RY*( 3) C 5 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.0206 0.0000 0.2856 0.9581 0.0000 0.0000 78. (0.00019) RY*( 4) C 5 s( 0.00%)p 1.00( 84.93%)d 0.18( 15.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0032 0.9216 0.0000 -0.3769 0.0925 0.0000 0.0000 79. (0.00011) RY*( 5) C 5 s( 89.51%)p 0.00( 0.11%)d 0.12( 10.37%) 0.0000 0.0005 0.9267 0.1909 -0.0165 -0.0140 0.0091 -0.0241 0.0000 0.0000 -0.0603 0.0000 0.0000 0.2550 0.1873 80. (0.00006) RY*( 6) C 5 s( 0.74%)p 3.12( 2.30%)d99.99( 96.96%) 81. (0.00002) RY*( 7) C 5 s( 50.81%)p 0.01( 0.70%)d 0.95( 48.49%) 82. (0.00000) RY*( 8) C 5 s( 50.54%)p 0.00( 0.02%)d 0.98( 49.44%) 83. (0.00001) RY*( 9) C 5 s( 7.81%)p 1.11( 8.65%)d10.70( 83.54%) 84. (0.00000) RY*(10) C 5 s( 0.00%)p 1.00( 15.06%)d 5.64( 84.94%) 85. (0.00258) RY*( 1) C 6 s( 0.41%)p99.99( 92.37%)d17.84( 7.23%) 0.0000 -0.0137 0.0603 0.0149 0.0044 0.2768 -0.0368 -0.9196 0.0000 0.0000 0.1273 0.0000 0.0000 0.2357 0.0227 86. (0.00142) RY*( 2) C 6 s( 0.09%)p99.99( 98.62%)d13.98( 1.28%) 0.0000 0.0035 0.0282 -0.0105 -0.0387 0.9515 -0.0081 0.2818 0.0000 0.0000 -0.1079 0.0000 0.0000 0.0339 -0.0067 87. (0.00034) RY*( 3) C 6 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0083 0.0050 0.0000 0.9742 0.2256 0.0000 0.0000 88. (0.00017) RY*( 4) C 6 s( 0.00%)p 1.00( 88.82%)d 0.13( 11.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0028 0.9424 0.0000 -0.0800 0.3246 0.0000 0.0000 89. (0.00013) RY*( 5) C 6 s( 92.97%)p 0.00( 0.07%)d 0.07( 6.96%) 0.0000 0.0026 0.9588 0.1024 -0.0102 -0.0120 0.0193 0.0094 0.0000 0.0000 0.0814 0.0000 0.0000 -0.2463 0.0479 90. (0.00005) RY*( 6) C 6 s( 3.69%)p 0.41( 1.52%)d25.72( 94.80%) 91. (0.00001) RY*( 7) C 6 s( 98.32%)p 0.00( 0.12%)d 0.02( 1.57%) 92. (0.00000) RY*( 8) C 6 s( 0.00%)p 1.00( 11.23%)d 7.91( 88.77%) 93. (0.00001) RY*( 9) C 6 s( 4.15%)p 1.76( 7.32%)d21.34( 88.53%) 94. (0.00001) RY*(10) C 6 s( 0.41%)p 0.22( 0.09%)d99.99( 99.50%) 95. (0.00261) RY*( 1) C 7 s( 0.01%)p99.99( 93.59%)d99.99( 6.40%) 0.0000 -0.0065 0.0042 0.0076 -0.0203 -0.8683 -0.0279 -0.4252 0.0000 0.0000 -0.2513 0.0000 0.0000 -0.0226 0.0164 96. (0.00161) RY*( 2) C 7 s( 0.12%)p99.99( 98.08%)d14.88( 1.80%) 0.0000 -0.0152 0.0297 0.0096 -0.0266 0.4551 0.0199 -0.8790 0.0000 0.0000 -0.0732 0.0000 0.0000 -0.1105 0.0198 97. (0.00036) RY*( 3) C 7 s( 0.00%)p 1.00( 89.16%)d 0.12( 10.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0009 0.9442 0.0000 -0.0903 0.3167 0.0000 0.0000 98. (0.00026) RY*( 4) C 7 s( 0.00%)p 1.00( 7.94%)d11.59( 92.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.2817 0.0000 0.7194 -0.6349 0.0000 0.0000 99. (0.00015) RY*( 5) C 7 s( 93.07%)p 0.00( 0.32%)d 0.07( 6.62%) 0.0000 0.0033 0.9574 0.1181 0.0217 -0.0476 0.0081 0.0193 0.0000 0.0000 0.1661 0.0000 0.0000 -0.1964 -0.0007 100. (0.00004) RY*( 6) C 7 s( 3.68%)p 0.37( 1.38%)d25.82( 94.94%) 101. (0.00002) RY*( 7) C 7 s( 79.48%)p 0.00( 0.34%)d 0.25( 20.18%) 102. (0.00001) RY*( 8) C 7 s( 0.00%)p 1.00( 2.96%)d32.80( 97.04%) 103. (0.00001) RY*( 9) C 7 s( 10.72%)p 0.59( 6.28%)d 7.74( 83.00%) 104. (0.00000) RY*(10) C 7 s( 12.96%)p 0.01( 0.11%)d 6.71( 86.93%) 105. (0.00067) RY*( 1) H 8 s(100.00%) -0.0037 1.0000 106. (0.00031) RY*( 1) H 9 s(100.00%) -0.0022 1.0000 107. (0.00032) RY*( 1) H 10 s(100.00%) -0.0036 1.0000 108. (0.00030) RY*( 1) H 11 s(100.00%) -0.0017 1.0000 109. (0.00042) RY*( 1) H 12 s(100.00%) -0.0027 1.0000 110. (0.00130) RY*( 1)Cl 13 s( 0.00%)p 1.00( 59.20%)d 0.69( 40.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0034 0.7694 0.0000 -0.4248 -0.4771 0.0000 0.0000 111. (0.00087) RY*( 2)Cl 13 s( 0.07%)p99.99( 52.75%)d99.99( 47.18%) 0.0000 0.0000 -0.0012 0.0268 0.0009 0.0000 0.0012 0.4868 0.0000 0.0003 -0.5390 0.0000 0.0000 0.0000 0.1180 0.0000 0.0000 -0.6764 0.0177 112. (0.00018) RY*( 3)Cl 13 s( 32.45%)p 1.36( 44.13%)d 0.72( 23.42%) 0.0000 0.0000 0.0205 0.5671 0.0493 0.0000 0.0726 0.4741 0.0000 0.0731 0.4538 0.0000 0.0000 0.0000 -0.4572 0.0000 0.0000 -0.0738 0.1403 113. (0.00001) RY*( 4)Cl 13 s( 15.46%)p 0.56( 8.69%)d 4.91( 75.85%) 114. (0.00000) RY*( 5)Cl 13 s( 52.32%)p 0.90( 46.93%)d 0.01( 0.75%) 115. (0.00000) RY*( 6)Cl 13 s( 98.61%)p 0.01( 0.60%)d 0.01( 0.79%) 116. (0.00001) RY*( 7)Cl 13 s( 0.00%)p 1.00( 23.42%)d 3.27( 76.58%) 117. (0.00000) RY*( 8)Cl 13 s( 0.00%)p 1.00( 17.41%)d 4.74( 82.59%) 118. (0.00001) RY*( 9)Cl 13 s( 0.16%)p99.99( 46.76%)d99.99( 53.08%) 119. (0.00001) RY*(10)Cl 13 s( 0.68%)p 1.37( 0.93%)d99.99( 98.39%) 120. (0.00089) RY*( 1) H 14 s(100.00%) -0.0036 1.0000 121. (0.00089) RY*( 1) H 15 s(100.00%) -0.0036 1.0000 122. (0.01610) BD*( 1) C 1 - C 2 ( 51.28%) 0.7161* C 1 s( 29.94%)p 2.34( 70.01%)d 0.00( 0.05%) 0.0003 0.5469 -0.0189 0.0019 0.7505 0.0118 -0.3695 -0.0106 0.0000 0.0000 -0.0149 0.0000 0.0000 0.0130 -0.0106 ( 48.72%) -0.6980* C 2 s( 32.63%)p 2.06( 67.34%)d 0.00( 0.03%) -0.0001 0.5713 -0.0005 -0.0009 -0.7798 0.0081 0.2551 -0.0065 0.0000 0.0000 -0.0098 0.0000 0.0000 0.0123 -0.0079 123. (0.00550) BD*( 1) C 1 -Cl 13 ( 52.48%) 0.7245* C 1 s( 20.52%)p 3.87( 79.32%)d 0.01( 0.15%) -0.0001 -0.4530 0.0010 0.0050 0.6360 0.0152 0.6231 -0.0134 0.0000 0.0000 -0.0328 0.0000 0.0000 -0.0010 0.0216 ( 47.52%) -0.6893*Cl 13 s( 15.17%)p 5.56( 84.33%)d 0.03( 0.50%) 0.0000 -0.0001 -0.3860 0.0523 -0.0004 -0.0001 -0.6900 0.0427 0.0000 -0.6030 0.0418 0.0000 0.0000 0.0000 -0.0601 0.0000 0.0000 -0.0109 0.0356 124. (0.01064) BD*( 1) C 1 - H 14 ( 35.18%) 0.5931* C 1 s( 24.77%)p 3.03( 75.16%)d 0.00( 0.07%) 0.0001 -0.4977 -0.0071 -0.0010 0.1224 0.0186 -0.4865 0.0023 -0.7068 0.0055 0.0025 0.0023 -0.0211 0.0070 -0.0132 ( 64.82%) -0.8051* H 14 s(100.00%) -1.0000 -0.0036 125. (0.01064) BD*( 1) C 1 - H 15 ( 35.18%) 0.5931* C 1 s( 24.77%)p 3.03( 75.16%)d 0.00( 0.07%) 0.0001 -0.4977 -0.0071 -0.0010 0.1224 0.0186 -0.4865 0.0023 0.7068 -0.0055 0.0025 -0.0023 0.0211 0.0070 -0.0132 ( 64.82%) -0.8051* H 15 s(100.00%) -1.0000 -0.0036 126. (0.01085) BD*( 1) C 2 - C 3 ( 48.58%) 0.6970* C 2 s( 32.56%)p 2.07( 67.40%)d 0.00( 0.04%) 0.0002 -0.5706 -0.0031 0.0003 -0.6007 0.0077 -0.5595 -0.0087 0.0000 0.0000 -0.0180 0.0000 0.0000 -0.0009 0.0083 ( 51.42%) -0.7171* C 3 s( 32.17%)p 2.11( 67.79%)d 0.00( 0.05%) 0.0000 -0.5671 0.0043 -0.0008 0.6108 0.0182 0.5517 -0.0114 0.0000 0.0000 -0.0186 0.0000 0.0000 0.0005 0.0102 127. (0.01103) BD*( 1) C 2 - C 7 ( 48.24%) 0.6946* C 2 s( 34.78%)p 1.87( 65.19%)d 0.00( 0.03%) 0.0001 -0.5897 -0.0009 -0.0012 -0.1739 0.0176 0.7882 0.0053 0.0000 0.0000 0.0082 0.0000 0.0000 0.0147 0.0071 ( 51.76%) -0.7194* C 7 s( 32.34%)p 2.09( 67.61%)d 0.00( 0.05%) 0.0000 -0.5687 0.0083 -0.0006 0.1983 0.0251 -0.7976 -0.0033 0.0000 0.0000 0.0054 0.0000 0.0000 0.0175 0.0112 128. (0.00640) BD*( 1) C 3 - C 4 ( 49.46%) 0.7033* C 3 s( 36.67%)p 1.73( 63.29%)d 0.00( 0.04%) 0.0001 -0.6055 0.0116 -0.0015 -0.7629 -0.0244 0.2225 -0.0287 0.0000 0.0000 0.0121 0.0000 0.0000 -0.0117 0.0098 ( 50.54%) -0.7109* C 4 s( 35.22%)p 1.84( 64.73%)d 0.00( 0.04%) 0.0000 -0.5934 0.0123 -0.0005 0.7663 0.0068 -0.2420 -0.0379 0.0000 0.0000 0.0059 0.0000 0.0000 -0.0162 0.0117 129. (0.13868) BD*( 2) C 3 - C 4 ( 45.81%) 0.6768* C 3 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 0.0000 0.0000 -0.9998 0.0020 0.0000 -0.0119 0.0183 0.0000 0.0000 ( 54.19%) -0.7361* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0031 0.0000 0.0244 0.0086 0.0000 0.0000 130. (0.00552) BD*( 1) C 3 - H 12 ( 35.88%) 0.5990* C 3 s( 31.11%)p 2.21( 68.84%)d 0.00( 0.05%) 0.0003 -0.5576 -0.0141 0.0013 0.2083 -0.0170 -0.8028 0.0123 0.0000 0.0000 0.0096 0.0000 0.0000 0.0160 0.0111 ( 64.12%) -0.8008* H 12 s(100.00%) -1.0000 -0.0027 131. (0.00679) BD*( 1) C 4 - C 5 ( 50.26%) 0.7090* C 4 s( 32.89%)p 2.04( 67.07%)d 0.00( 0.05%) -0.0001 0.5734 -0.0081 -0.0002 0.1922 0.0378 -0.7952 -0.0068 0.0000 0.0000 -0.0044 0.0000 0.0000 -0.0175 -0.0114 ( 49.74%) -0.7052* C 5 s( 35.03%)p 1.85( 64.93%)d 0.00( 0.04%) 0.0000 0.5918 -0.0052 0.0017 -0.1659 0.0303 0.7877 0.0200 0.0000 0.0000 -0.0099 0.0000 0.0000 -0.0154 -0.0079 132. (0.00566) BD*( 1) C 4 - H 11 ( 35.59%) 0.5966* C 4 s( 31.87%)p 2.14( 68.09%)d 0.00( 0.05%) 0.0003 -0.5643 -0.0148 0.0004 -0.6112 0.0152 -0.5539 0.0130 0.0000 0.0000 -0.0175 0.0000 0.0000 -0.0019 0.0120 ( 64.41%) -0.8026* H 11 s(100.00%) -1.0000 -0.0017 133. (0.00688) BD*( 1) C 5 - C 6 ( 49.73%) 0.7052* C 5 s( 34.06%)p 1.94( 65.90%)d 0.00( 0.04%) 0.0001 -0.5836 0.0043 -0.0012 0.5854 -0.0145 0.5612 0.0331 0.0000 0.0000 -0.0184 0.0000 0.0000 -0.0034 0.0078 ( 50.27%) -0.7090* C 6 s( 32.51%)p 2.07( 67.44%)d 0.00( 0.05%) 0.0001 -0.5702 0.0071 0.0004 -0.6053 -0.0343 -0.5537 0.0161 0.0000 0.0000 -0.0185 0.0000 0.0000 0.0017 0.0104 134. (0.00429) BD*( 1) C 5 - H 10 ( 35.55%) 0.5962* C 5 s( 30.88%)p 2.24( 69.07%)d 0.00( 0.05%) 0.0003 -0.5556 -0.0130 0.0010 -0.7924 0.0164 0.2499 -0.0059 0.0000 0.0000 0.0115 0.0000 0.0000 -0.0161 0.0090 ( 64.45%) -0.8028* H 10 s(100.00%) -1.0000 -0.0036 135. (0.00670) BD*( 1) C 6 - C 7 ( 50.31%) 0.7093* C 6 s( 35.98%)p 1.78( 63.97%)d 0.00( 0.04%) 0.0000 0.5998 -0.0097 0.0015 -0.7674 -0.0247 0.2222 -0.0285 0.0000 0.0000 -0.0125 0.0000 0.0000 0.0120 -0.0109 ( 49.69%) -0.7049* C 7 s( 35.67%)p 1.80( 64.29%)d 0.00( 0.04%) -0.0001 0.5971 -0.0121 0.0006 0.7656 0.0050 -0.2351 -0.0385 0.0000 0.0000 -0.0054 0.0000 0.0000 0.0163 -0.0108 136. (0.14373) BD*( 2) C 6 - C 7 ( 50.19%) 0.7084* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0051 0.0000 -0.0131 0.0202 0.0000 0.0000 ( 49.81%) -0.7058* C 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0006 0.0000 0.0217 0.0109 0.0000 0.0000 137. (0.00523) BD*( 1) C 6 - H 9 ( 35.56%) 0.5963* C 6 s( 31.47%)p 2.18( 68.48%)d 0.00( 0.05%) -0.0003 0.5609 0.0138 -0.0006 0.2057 -0.0068 -0.8013 0.0179 0.0000 0.0000 -0.0092 0.0000 0.0000 -0.0159 -0.0112 ( 64.44%) -0.8028* H 9 s(100.00%) 1.0000 0.0022 138. (0.00762) BD*( 1) C 7 - H 8 ( 35.17%) 0.5930* C 7 s( 31.95%)p 2.13( 68.00%)d 0.00( 0.04%) -0.0004 0.5651 0.0151 -0.0009 -0.6106 0.0201 -0.5539 0.0050 0.0000 0.0000 0.0174 0.0000 0.0000 0.0024 -0.0116 ( 64.83%) -0.8052* H 8 s(100.00%) 1.0000 0.0037 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 339.2 90.0 333.5 5.7 90.0 162.1 3.0 2. BD ( 1) C 1 -Cl 13 90.0 221.6 90.0 223.1 1.5 -- -- -- 3. BD ( 1) C 1 - H 14 37.6 101.2 35.7 106.2 3.5 -- -- -- 4. BD ( 1) C 1 - H 15 142.4 101.2 144.3 106.2 3.5 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 42.8 -- -- -- 90.0 220.7 2.1 6. BD ( 1) C 2 - C 7 90.0 283.0 90.0 281.1 1.9 90.0 105.6 2.6 7. BD ( 1) C 3 - C 4 90.0 343.3 90.0 346.2 2.9 90.0 160.1 3.2 8. BD ( 2) C 3 - C 4 90.0 343.3 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) C 4 - C 5 90.0 282.4 90.0 286.0 3.6 90.0 99.5 2.8 12. BD ( 1) C 5 - C 6 90.0 223.3 90.0 226.2 2.8 90.0 40.0 3.3 14. BD ( 1) C 6 - C 7 90.0 163.5 90.0 166.3 2.7 90.0 340.5 3.1 15. BD ( 2) C 6 - C 7 90.0 163.5 0.0 0.0 90.0 0.0 0.0 90.0 30. LP*( 1) C 2 -- -- 0.0 0.0 -- -- -- -- 31. LP ( 1) C 5 -- -- 0.0 0.0 -- -- -- -- 33. LP ( 2)Cl 13 -- -- 0.0 0.0 -- -- -- -- 34. LP ( 3)Cl 13 -- -- 90.0 132.0 -- -- -- -- 129. BD*( 2) C 3 - C 4 90.0 343.3 0.0 0.0 90.0 0.0 0.0 90.0 136. BD*( 2) C 6 - C 7 90.0 163.5 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 55. RY*( 1) C 3 0.70 1.92 0.046 1. BD ( 1) C 1 - C 2 / 95. RY*( 1) C 7 0.65 1.90 0.045 1. BD ( 1) C 1 - C 2 /111. RY*( 2)Cl 13 0.26 1.39 0.024 1. BD ( 1) C 1 - C 2 /124. BD*( 1) C 1 - H 14 0.26 1.12 0.022 1. BD ( 1) C 1 - C 2 /125. BD*( 1) C 1 - H 15 0.26 1.12 0.022 1. BD ( 1) C 1 - C 2 /126. BD*( 1) C 2 - C 3 0.45 1.15 0.029 1. BD ( 1) C 1 - C 2 /127. BD*( 1) C 2 - C 7 0.88 1.20 0.041 1. BD ( 1) C 1 - C 2 /128. BD*( 1) C 3 - C 4 0.86 1.27 0.042 1. BD ( 1) C 1 - C 2 /135. BD*( 1) C 6 - C 7 0.90 1.28 0.043 2. BD ( 1) C 1 -Cl 13 / 46. RY*( 2) C 2 0.35 1.65 0.030 2. BD ( 1) C 1 -Cl 13 /126. BD*( 1) C 2 - C 3 1.17 1.12 0.046 3. BD ( 1) C 1 - H 14 / 30. LP*( 1) C 2 2.30 0.36 0.053 3. BD ( 1) C 1 - H 14 / 47. RY*( 3) C 2 0.46 1.40 0.032 3. BD ( 1) C 1 - H 14 /110. RY*( 1)Cl 13 0.39 1.17 0.027 3. BD ( 1) C 1 - H 14 /122. BD*( 1) C 1 - C 2 0.29 0.93 0.021 3. BD ( 1) C 1 - H 14 /127. BD*( 1) C 2 - C 7 1.14 1.04 0.044 4. BD ( 1) C 1 - H 15 / 30. LP*( 1) C 2 2.30 0.36 0.053 4. BD ( 1) C 1 - H 15 / 47. RY*( 3) C 2 0.46 1.40 0.032 4. BD ( 1) C 1 - H 15 /110. RY*( 1)Cl 13 0.39 1.17 0.027 4. BD ( 1) C 1 - H 15 /122. BD*( 1) C 1 - C 2 0.29 0.93 0.021 4. BD ( 1) C 1 - H 15 /127. BD*( 1) C 2 - C 7 1.14 1.04 0.044 5. BD ( 1) C 2 - C 3 / 36. RY*( 2) C 1 0.37 1.50 0.030 5. BD ( 1) C 2 - C 3 / 65. RY*( 1) C 4 0.41 1.95 0.036 5. BD ( 1) C 2 - C 3 / 66. RY*( 2) C 4 0.89 1.40 0.045 5. BD ( 1) C 2 - C 3 / 95. RY*( 1) C 7 0.44 1.92 0.037 5. BD ( 1) C 2 - C 3 /122. BD*( 1) C 1 - C 2 0.49 1.11 0.029 5. BD ( 1) C 2 - C 3 /123. BD*( 1) C 1 -Cl 13 1.41 0.85 0.044 5. BD ( 1) C 2 - C 3 /127. BD*( 1) C 2 - C 7 0.71 1.22 0.037 5. BD ( 1) C 2 - C 3 /128. BD*( 1) C 3 - C 4 0.78 1.30 0.040 5. BD ( 1) C 2 - C 3 /132. BD*( 1) C 4 - H 11 1.11 1.20 0.046 5. BD ( 1) C 2 - C 3 /138. BD*( 1) C 7 - H 8 0.93 1.20 0.042 6. BD ( 1) C 2 - C 7 / 35. RY*( 1) C 1 0.45 1.54 0.033 6. BD ( 1) C 2 - C 7 / 55. RY*( 1) C 3 0.34 1.95 0.033 6. BD ( 1) C 2 - C 7 / 85. RY*( 1) C 6 0.41 1.97 0.036 6. BD ( 1) C 2 - C 7 / 86. RY*( 2) C 6 0.85 1.43 0.044 6. BD ( 1) C 2 - C 7 /122. BD*( 1) C 1 - C 2 0.63 1.12 0.034 6. BD ( 1) C 2 - C 7 /126. BD*( 1) C 2 - C 3 0.76 1.19 0.038 6. BD ( 1) C 2 - C 7 /130. BD*( 1) C 3 - H 12 0.78 1.19 0.038 6. BD ( 1) C 2 - C 7 /135. BD*( 1) C 6 - C 7 0.96 1.31 0.045 6. BD ( 1) C 2 - C 7 /137. BD*( 1) C 6 - H 9 1.03 1.21 0.045 6. BD ( 1) C 2 - C 7 /138. BD*( 1) C 7 - H 8 0.43 1.21 0.029 7. BD ( 1) C 3 - C 4 / 46. RY*( 2) C 2 1.10 1.72 0.055 7. BD ( 1) C 3 - C 4 / 75. RY*( 1) C 5 0.39 2.01 0.036 7. BD ( 1) C 3 - C 4 / 76. RY*( 2) C 5 0.63 1.46 0.039 7. BD ( 1) C 3 - C 4 /122. BD*( 1) C 1 - C 2 1.17 1.14 0.046 7. BD ( 1) C 3 - C 4 /126. BD*( 1) C 2 - C 3 0.88 1.20 0.041 7. BD ( 1) C 3 - C 4 /130. BD*( 1) C 3 - H 12 0.63 1.21 0.035 7. BD ( 1) C 3 - C 4 /131. BD*( 1) C 4 - C 5 0.86 1.25 0.041 7. BD ( 1) C 3 - C 4 /132. BD*( 1) C 4 - H 11 0.63 1.23 0.035 7. BD ( 1) C 3 - C 4 /134. BD*( 1) C 5 - H 10 0.82 1.21 0.040 8. BD ( 2) C 3 - C 4 / 30. LP*( 1) C 2 29.78 0.11 0.090 8. BD ( 2) C 3 - C 4 / 78. RY*( 4) C 5 0.46 1.01 0.030 9. BD ( 1) C 3 - H 12 / 45. RY*( 1) C 2 0.61 1.73 0.041 9. BD ( 1) C 3 - H 12 / 65. RY*( 1) C 4 0.63 1.79 0.043 9. BD ( 1) C 3 - H 12 /127. BD*( 1) C 2 - C 7 1.79 1.05 0.055 9. BD ( 1) C 3 - H 12 /128. BD*( 1) C 3 - C 4 0.57 1.13 0.032 9. BD ( 1) C 3 - H 12 /131. BD*( 1) C 4 - C 5 1.95 1.06 0.058 10. BD ( 1) C 4 - C 5 / 56. RY*( 2) C 3 0.89 1.51 0.047 10. BD ( 1) C 4 - C 5 / 85. RY*( 1) C 6 0.44 1.97 0.037 10. BD ( 1) C 4 - C 5 / 86. RY*( 2) C 6 0.64 1.43 0.038 10. BD ( 1) C 4 - C 5 /128. BD*( 1) C 3 - C 4 0.95 1.30 0.045 10. BD ( 1) C 4 - C 5 /130. BD*( 1) C 3 - H 12 1.23 1.19 0.048 10. BD ( 1) C 4 - C 5 /132. BD*( 1) C 4 - H 11 0.41 1.21 0.028 10. BD ( 1) C 4 - C 5 /133. BD*( 1) C 5 - C 6 0.40 1.21 0.028 10. BD ( 1) C 4 - C 5 /134. BD*( 1) C 5 - H 10 0.28 1.19 0.023 10. BD ( 1) C 4 - C 5 /137. BD*( 1) C 6 - H 9 0.87 1.20 0.041 11. BD ( 1) C 4 - H 11 / 55. RY*( 1) C 3 0.51 1.76 0.038 11. BD ( 1) C 4 - H 11 / 75. RY*( 1) C 5 0.52 1.80 0.039 11. BD ( 1) C 4 - H 11 /126. BD*( 1) C 2 - C 3 2.17 0.99 0.059 11. BD ( 1) C 4 - H 11 /128. BD*( 1) C 3 - C 4 0.63 1.12 0.034 11. BD ( 1) C 4 - H 11 /131. BD*( 1) C 4 - C 5 0.28 1.05 0.021 11. BD ( 1) C 4 - H 11 /133. BD*( 1) C 5 - C 6 1.65 1.02 0.052 12. BD ( 1) C 5 - C 6 / 65. RY*( 1) C 4 0.39 1.95 0.035 12. BD ( 1) C 5 - C 6 / 66. RY*( 2) C 4 0.71 1.40 0.040 12. BD ( 1) C 5 - C 6 / 96. RY*( 2) C 7 1.05 1.48 0.050 12. BD ( 1) C 5 - C 6 /131. BD*( 1) C 4 - C 5 0.42 1.23 0.029 12. BD ( 1) C 5 - C 6 /132. BD*( 1) C 4 - H 11 1.01 1.20 0.044 12. BD ( 1) C 5 - C 6 /135. BD*( 1) C 6 - C 7 0.78 1.30 0.040 12. BD ( 1) C 5 - C 6 /137. BD*( 1) C 6 - H 9 0.29 1.20 0.024 12. BD ( 1) C 5 - C 6 /138. BD*( 1) C 7 - H 8 1.22 1.20 0.048 13. BD ( 1) C 5 - H 10 / 65. RY*( 1) C 4 0.56 1.79 0.040 13. BD ( 1) C 5 - H 10 / 85. RY*( 1) C 6 0.53 1.80 0.039 13. BD ( 1) C 5 - H 10 /128. BD*( 1) C 3 - C 4 1.76 1.13 0.056 13. BD ( 1) C 5 - H 10 /135. BD*( 1) C 6 - C 7 1.65 1.14 0.055 14. BD ( 1) C 6 - C 7 / 45. RY*( 1) C 2 0.92 1.92 0.053 14. BD ( 1) C 6 - C 7 / 46. RY*( 2) C 2 0.31 1.72 0.029 14. BD ( 1) C 6 - C 7 / 75. RY*( 1) C 5 0.40 2.00 0.036 14. BD ( 1) C 6 - C 7 / 76. RY*( 2) C 5 0.60 1.46 0.038 14. BD ( 1) C 6 - C 7 /122. BD*( 1) C 1 - C 2 1.51 1.13 0.052 14. BD ( 1) C 6 - C 7 /127. BD*( 1) C 2 - C 7 1.07 1.24 0.046 14. BD ( 1) C 6 - C 7 /133. BD*( 1) C 5 - C 6 0.69 1.22 0.037 14. BD ( 1) C 6 - C 7 /134. BD*( 1) C 5 - H 10 0.74 1.21 0.038 14. BD ( 1) C 6 - C 7 /137. BD*( 1) C 6 - H 9 0.56 1.22 0.033 14. BD ( 1) C 6 - C 7 /138. BD*( 1) C 7 - H 8 0.72 1.22 0.037 15. BD ( 2) C 6 - C 7 / 30. LP*( 1) C 2 33.25 0.10 0.091 15. BD ( 2) C 6 - C 7 / 48. RY*( 4) C 2 0.27 2.09 0.034 15. BD ( 2) C 6 - C 7 / 78. RY*( 4) C 5 0.51 1.00 0.032 16. BD ( 1) C 6 - H 9 / 75. RY*( 1) C 5 0.50 1.80 0.038 16. BD ( 1) C 6 - H 9 / 95. RY*( 1) C 7 0.52 1.75 0.038 16. BD ( 1) C 6 - H 9 /127. BD*( 1) C 2 - C 7 2.21 1.04 0.061 16. BD ( 1) C 6 - H 9 /131. BD*( 1) C 4 - C 5 1.58 1.05 0.052 16. BD ( 1) C 6 - H 9 /135. BD*( 1) C 6 - C 7 0.57 1.12 0.032 17. BD ( 1) C 7 - H 8 / 45. RY*( 1) C 2 0.58 1.72 0.040 17. BD ( 1) C 7 - H 8 / 85. RY*( 1) C 6 0.60 1.78 0.041 17. BD ( 1) C 7 - H 8 /126. BD*( 1) C 2 - C 3 2.05 0.99 0.057 17. BD ( 1) C 7 - H 8 /127. BD*( 1) C 2 - C 7 0.39 1.04 0.025 17. BD ( 1) C 7 - H 8 /133. BD*( 1) C 5 - C 6 1.98 1.02 0.057 17. BD ( 1) C 7 - H 8 /135. BD*( 1) C 6 - C 7 0.67 1.12 0.035 18. CR ( 1) C 1 / 45. RY*( 1) C 2 0.52 11.32 0.097 18. CR ( 1) C 1 /120. RY*( 1) H 14 0.32 10.77 0.074 18. CR ( 1) C 1 /121. RY*( 1) H 15 0.32 10.77 0.074 18. CR ( 1) C 1 /123. BD*( 1) C 1 -Cl 13 0.99 10.28 0.128 18. CR ( 1) C 1 /127. BD*( 1) C 2 - C 7 0.43 10.64 0.086 19. CR ( 1) C 2 / 35. RY*( 1) C 1 0.46 10.94 0.089 19. CR ( 1) C 2 / 36. RY*( 2) C 1 0.41 10.92 0.085 19. CR ( 1) C 2 / 56. RY*( 2) C 3 0.68 10.92 0.109 19. CR ( 1) C 2 / 96. RY*( 2) C 7 0.80 10.89 0.118 19. CR ( 1) C 2 /135. BD*( 1) C 6 - C 7 0.26 10.71 0.067 20. CR ( 1) C 3 / 45. RY*( 1) C 2 0.60 11.28 0.104 20. CR ( 1) C 3 / 46. RY*( 2) C 2 0.43 11.08 0.087 20. CR ( 1) C 3 / 66. RY*( 2) C 4 0.93 10.79 0.127 20. CR ( 1) C 3 /109. RY*( 1) H 12 0.28 10.67 0.069 20. CR ( 1) C 3 /122. BD*( 1) C 1 - C 2 0.29 10.49 0.071 20. CR ( 1) C 3 /127. BD*( 1) C 2 - C 7 0.33 10.60 0.075 20. CR ( 1) C 3 /128. BD*( 1) C 3 - C 4 0.26 10.68 0.066 20. CR ( 1) C 3 /131. BD*( 1) C 4 - C 5 0.34 10.61 0.076 20. CR ( 1) C 3 /132. BD*( 1) C 4 - H 11 0.31 10.58 0.072 21. CR ( 1) C 4 / 55. RY*( 1) C 3 0.27 11.31 0.070 21. CR ( 1) C 4 / 56. RY*( 2) C 3 0.54 10.87 0.097 21. CR ( 1) C 4 / 59. RY*( 5) C 3 0.36 11.11 0.080 21. CR ( 1) C 4 / 76. RY*( 2) C 5 0.67 10.80 0.108 21. CR ( 1) C 4 /108. RY*( 1) H 11 0.28 10.65 0.069 21. CR ( 1) C 4 /126. BD*( 1) C 2 - C 3 0.40 10.54 0.082 21. CR ( 1) C 4 /130. BD*( 1) C 3 - H 12 0.32 10.55 0.074 21. CR ( 1) C 4 /133. BD*( 1) C 5 - C 6 0.28 10.57 0.069 22. CR ( 1) C 5 / 66. RY*( 2) C 4 0.74 10.81 0.113 22. CR ( 1) C 5 / 86. RY*( 2) C 6 0.73 10.82 0.112 22. CR ( 1) C 5 /107. RY*( 1) H 10 0.30 10.68 0.071 22. CR ( 1) C 5 /128. BD*( 1) C 3 - C 4 0.29 10.70 0.071 22. CR ( 1) C 5 /132. BD*( 1) C 4 - H 11 0.25 10.60 0.066 22. CR ( 1) C 5 /135. BD*( 1) C 6 - C 7 0.28 10.70 0.069 23. CR ( 1) C 6 / 76. RY*( 2) C 5 0.67 10.82 0.107 23. CR ( 1) C 6 / 95. RY*( 1) C 7 0.36 11.30 0.080 23. CR ( 1) C 6 / 96. RY*( 2) C 7 0.59 10.85 0.101 23. CR ( 1) C 6 / 99. RY*( 5) C 7 0.29 11.21 0.071 23. CR ( 1) C 6 /106. RY*( 1) H 9 0.28 10.66 0.069 23. CR ( 1) C 6 /127. BD*( 1) C 2 - C 7 0.40 10.60 0.082 23. CR ( 1) C 6 /131. BD*( 1) C 4 - C 5 0.26 10.61 0.067 23. CR ( 1) C 6 /135. BD*( 1) C 6 - C 7 0.25 10.67 0.066 23. CR ( 1) C 6 /138. BD*( 1) C 7 - H 8 0.33 10.57 0.074 24. CR ( 1) C 7 / 46. RY*( 2) C 2 1.06 11.06 0.136 24. CR ( 1) C 7 / 86. RY*( 2) C 6 0.84 10.78 0.120 24. CR ( 1) C 7 /105. RY*( 1) H 8 0.32 10.68 0.074 24. CR ( 1) C 7 /122. BD*( 1) C 1 - C 2 0.38 10.47 0.081 24. CR ( 1) C 7 /126. BD*( 1) C 2 - C 3 0.37 10.54 0.079 24. CR ( 1) C 7 /133. BD*( 1) C 5 - C 6 0.35 10.57 0.077 24. CR ( 1) C 7 /137. BD*( 1) C 6 - H 9 0.29 10.56 0.070 26. CR ( 2)Cl 13 / 35. RY*( 1) C 1 0.61 11.22 0.104 30. LP*( 1) C 2 / 37. RY*( 3) C 1 0.41 1.16 0.037 30. LP*( 1) C 2 / 51. RY*( 7) C 2 0.27 1.82 0.038 30. LP*( 1) C 2 / 57. RY*( 3) C 3 0.81 1.68 0.063 30. LP*( 1) C 2 / 97. RY*( 3) C 7 1.37 0.91 0.061 30. LP*( 1) C 2 /124. BD*( 1) C 1 - H 14 1.83 0.60 0.057 30. LP*( 1) C 2 /125. BD*( 1) C 1 - H 15 1.83 0.60 0.057 30. LP*( 1) C 2 /129. BD*( 2) C 3 - C 4 20.53 0.19 0.095 30. LP*( 1) C 2 /136. BD*( 2) C 6 - C 7 23.52 0.19 0.102 31. LP ( 1) C 5 / 67. RY*( 3) C 4 0.39 2.09 0.048 31. LP ( 1) C 5 / 68. RY*( 4) C 4 0.87 0.87 0.047 31. LP ( 1) C 5 / 78. RY*( 4) C 5 1.22 0.90 0.056 31. LP ( 1) C 5 / 87. RY*( 3) C 6 0.39 2.08 0.048 31. LP ( 1) C 5 / 88. RY*( 4) C 6 0.79 0.88 0.045 31. LP ( 1) C 5 /129. BD*( 2) C 3 - C 4 26.60 0.18 0.106 31. LP ( 1) C 5 /136. BD*( 2) C 6 - C 7 23.89 0.19 0.101 32. LP ( 1)Cl 13 / 35. RY*( 1) C 1 0.77 1.70 0.046 32. LP ( 1)Cl 13 /122. BD*( 1) C 1 - C 2 0.31 1.28 0.025 33. LP ( 2)Cl 13 / 37. RY*( 3) C 1 0.63 1.27 0.036 33. LP ( 2)Cl 13 /124. BD*( 1) C 1 - H 14 1.60 0.72 0.043 33. LP ( 2)Cl 13 /125. BD*( 1) C 1 - H 15 1.60 0.72 0.043 34. LP ( 3)Cl 13 /122. BD*( 1) C 1 - C 2 2.99 0.68 0.057 34. LP ( 3)Cl 13 /124. BD*( 1) C 1 - H 14 0.53 0.72 0.025 34. LP ( 3)Cl 13 /125. BD*( 1) C 1 - H 15 0.53 0.72 0.025 34. LP ( 3)Cl 13 /138. BD*( 1) C 7 - H 8 0.44 0.77 0.023 129. BD*( 2) C 3 - C 4 / 58. RY*( 4) C 3 0.87 1.07 0.104 129. BD*( 2) C 3 - C 4 / 68. RY*( 4) C 4 1.15 0.68 0.095 136. BD*( 2) C 6 - C 7 / 88. RY*( 4) C 6 1.03 0.69 0.089 136. BD*( 2) C 6 - C 7 / 97. RY*( 3) C 7 0.54 0.72 0.066 136. BD*( 2) C 6 - C 7 / 98. RY*( 4) C 7 0.30 1.80 0.078 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H7Cl) 1. BD ( 1) C 1 - C 2 0.99352 -0.87494 135(v),127(g),128(v),55(v) 95(v),126(g),124(g),125(g) 111(v) 2. BD ( 1) C 1 -Cl 13 0.99674 -0.84691 126(v),46(v) 3. BD ( 1) C 1 - H 14 0.98790 -0.71568 30(v),127(v),47(v),110(v) 122(g) 4. BD ( 1) C 1 - H 15 0.98790 -0.71568 30(v),127(v),47(v),110(v) 122(g) 5. BD ( 1) C 2 - C 3 0.98791 -0.89607 123(v),132(v),138(v),66(v) 128(g),127(g),122(g),95(v) 65(v),36(v) 6. BD ( 1) C 2 - C 7 0.99033 -0.90832 137(v),135(g),86(v),130(v) 126(g),122(g),35(v),138(g) 85(v),55(v) 7. BD ( 1) C 3 - C 4 0.99164 -0.92232 122(v),46(v),126(g),131(g) 134(v),76(v),132(g),130(g) 75(v) 8. BD ( 2) C 3 - C 4 0.82686 -0.46551 30(v),78(v) 9. BD ( 1) C 3 - H 12 0.99083 -0.73058 131(v),127(v),65(v),45(v) 128(g) 10. BD ( 1) C 4 - C 5 0.99247 -0.90288 130(v),128(g),56(v),137(v) 86(v),85(v),132(g),133(g) 134(g) 11. BD ( 1) C 4 - H 11 0.99016 -0.71739 126(v),133(v),128(g),75(v) 55(v),131(g) 12. BD ( 1) C 5 - C 6 0.99264 -0.89692 138(v),96(v),132(v),135(g) 66(v),131(g),65(v),137(g) 13. BD ( 1) C 5 - H 10 0.99240 -0.73494 128(v),135(v),65(v),85(v) 14. BD ( 1) C 6 - C 7 0.99173 -0.91800 122(v),127(g),45(v),134(v) 138(g),133(g),76(v),137(g) 75(v),46(v) 15. BD ( 2) C 6 - C 7 0.80667 -0.45920 30(v),78(v),48(v) 16. BD ( 1) C 6 - H 9 0.99090 -0.72082 127(v),131(v),135(g),95(v) 75(v) 17. BD ( 1) C 7 - H 8 0.98963 -0.71669 126(v),133(v),135(g),85(v) 45(v),127(g) 18. CR ( 1) C 1 0.99949 -10.31941 123(g),45(v),127(v),120(v) 121(v) 19. CR ( 1) C 2 0.99953 -10.31272 96(v),56(v),35(v),36(v) 135(v) 20. CR ( 1) C 3 0.99953 -10.27803 66(v),45(v),46(v),131(v) 127(v),132(v),122(v),109(v) 128(g) 21. CR ( 1) C 4 0.99956 -10.26278 76(v),56(v),126(v),59(v) 130(v),108(v),133(v),55(v) 22. CR ( 1) C 5 0.99960 -10.30100 66(v),86(v),107(v),128(v) 135(v),132(v) 23. CR ( 1) C 6 0.99957 -10.27366 76(v),96(v),127(v),95(v) 138(v),99(v),106(v),131(v) 135(g) 24. CR ( 1) C 7 0.99952 -10.25956 46(v),86(v),122(v),126(v) 133(v),105(v),137(v) 25. CR ( 1)Cl 13 1.00000 -100.45030 26. CR ( 2)Cl 13 0.99992 -10.59055 35(v) 27. CR ( 3)Cl 13 0.99998 -7.37632 28. CR ( 4)Cl 13 0.99998 -7.37489 29. CR ( 5)Cl 13 1.00000 -7.37178 30. LP*( 1) C 2 0.54028 -0.35819 136(v),129(v),124(v),125(v) 97(v),57(v),37(v),51(g) 31. LP ( 1) C 5 0.55257 -0.35665 129(v),136(v),78(g),30(r) 68(v),88(v),87(v),67(v) 32. LP ( 1)Cl 13 0.99771 -1.07047 35(v),122(v) 33. LP ( 2)Cl 13 0.98714 -0.47108 124(v),125(v),37(v) 34. LP ( 3)Cl 13 0.98016 -0.46983 122(v),124(v),125(v),138(r) 35. RY*( 1) C 1 0.00257 0.63145 36. RY*( 2) C 1 0.00209 0.60729 37. RY*( 3) C 1 0.00146 0.79916 38. RY*( 4) C 1 0.00026 1.95101 39. RY*( 5) C 1 0.00025 1.33552 40. RY*( 6) C 1 0.00007 1.65490 41. RY*( 7) C 1 0.00001 1.26150 42. RY*( 8) C 1 0.00000 3.99003 43. RY*( 9) C 1 0.00001 1.62540 44. RY*( 10) C 1 0.00001 1.78695 45. RY*( 1) C 2 0.00269 1.00008 46. RY*( 2) C 2 0.00185 0.80104 47. RY*( 3) C 2 0.00111 0.68625 48. RY*( 4) C 2 0.00038 1.62651 49. RY*( 5) C 2 0.00034 0.95118 50. RY*( 6) C 2 0.00011 2.04827 51. RY*( 7) C 2 0.00009 1.46370 52. RY*( 8) C 2 0.00005 2.18950 53. RY*( 9) C 2 0.00002 3.76356 54. RY*( 10) C 2 0.00001 2.04919 55. RY*( 1) C 3 0.00253 1.04322 56. RY*( 2) C 3 0.00133 0.61134 57. RY*( 3) C 3 0.00034 1.32613 58. RY*( 4) C 3 0.00017 0.89949 59. RY*( 5) C 3 0.00016 0.84304 60. RY*( 6) C 3 0.00005 2.18595 61. RY*( 7) C 3 0.00001 3.83352 62. RY*( 8) C 3 0.00001 2.05003 63. RY*( 9) C 3 0.00000 1.48179 64. RY*( 10) C 3 0.00001 2.06988 65. RY*( 1) C 4 0.00258 1.05542 66. RY*( 2) C 4 0.00156 0.50761 67. RY*( 3) C 4 0.00032 1.73166 68. RY*( 4) C 4 0.00018 0.51150 69. RY*( 5) C 4 0.00013 0.99129 70. RY*( 6) C 4 0.00005 2.11371 71. RY*( 7) C 4 0.00001 3.86760 72. RY*( 8) C 4 0.00000 1.50214 73. RY*( 9) C 4 0.00001 1.98312 74. RY*( 10) C 4 0.00001 2.08914 75. RY*( 1) C 5 0.00232 1.08410 76. RY*( 2) C 5 0.00114 0.54208 77. RY*( 3) C 5 0.00032 1.67997 78. RY*( 4) C 5 0.00019 0.54409 79. RY*( 5) C 5 0.00011 0.87427 80. RY*( 6) C 5 0.00006 2.07649 81. RY*( 7) C 5 0.00002 3.00961 82. RY*( 8) C 5 0.00000 2.91941 83. RY*( 9) C 5 0.00001 1.92025 84. RY*( 10) C 5 0.00000 1.40240 85. RY*( 1) C 6 0.00258 1.06264 86. RY*( 2) C 6 0.00142 0.52313 87. RY*( 3) C 6 0.00034 1.71946 88. RY*( 4) C 6 0.00017 0.52086 89. RY*( 5) C 6 0.00013 0.94018 90. RY*( 6) C 6 0.00005 2.11327 91. RY*( 7) C 6 0.00001 3.90371 92. RY*( 8) C 6 0.00000 1.47343 93. RY*( 9) C 6 0.00001 1.95531 94. RY*( 10) C 6 0.00001 2.07100 95. RY*( 1) C 7 0.00261 1.02604 96. RY*( 2) C 7 0.00161 0.57922 97. RY*( 3) C 7 0.00036 0.55102 98. RY*( 4) C 7 0.00026 1.62652 99. RY*( 5) C 7 0.00015 0.93556 100. RY*( 6) C 7 0.00004 2.12522 101. RY*( 7) C 7 0.00002 3.68842 102. RY*( 8) C 7 0.00001 1.57924 103. RY*( 9) C 7 0.00001 2.07032 104. RY*( 10) C 7 0.00000 2.29776 105. RY*( 1) H 8 0.00067 0.42334 106. RY*( 1) H 9 0.00031 0.38864 107. RY*( 1) H 10 0.00032 0.38259 108. RY*( 1) H 11 0.00030 0.38879 109. RY*( 1) H 12 0.00042 0.38857 110. RY*( 1)Cl 13 0.00130 0.45701 111. RY*( 2)Cl 13 0.00087 0.51124 112. RY*( 3)Cl 13 0.00018 0.40586 113. RY*( 4)Cl 13 0.00001 0.99528 114. RY*( 5)Cl 13 0.00000 0.32376 115. RY*( 6)Cl 13 0.00000 4.04916 116. RY*( 7)Cl 13 0.00001 0.71692 117. RY*( 8)Cl 13 0.00000 0.68908 118. RY*( 9)Cl 13 0.00001 0.71147 119. RY*( 10)Cl 13 0.00001 0.80841 120. RY*( 1) H 14 0.00089 0.45545 121. RY*( 1) H 15 0.00089 0.45545 122. BD*( 1) C 1 - C 2 0.01610 0.21292 123. BD*( 1) C 1 -Cl 13 0.00550 -0.04314 124. BD*( 1) C 1 - H 14 0.01064 0.24608 125. BD*( 1) C 1 - H 15 0.01064 0.24608 126. BD*( 1) C 2 - C 3 0.01085 0.27753 127. BD*( 1) C 2 - C 7 0.01103 0.32173 128. BD*( 1) C 3 - C 4 0.00640 0.39911 129. BD*( 2) C 3 - C 4 0.13868 -0.17267 136(r),30(v),68(g),58(g) 130. BD*( 1) C 3 - H 12 0.00552 0.28303 131. BD*( 1) C 4 - C 5 0.00679 0.33162 132. BD*( 1) C 4 - H 11 0.00566 0.30353 133. BD*( 1) C 5 - C 6 0.00688 0.30593 134. BD*( 1) C 5 - H 10 0.00429 0.29146 135. BD*( 1) C 6 - C 7 0.00670 0.40037 136. BD*( 2) C 6 - C 7 0.14373 -0.16944 30(v),129(r),88(g),97(g) 98(g) 137. BD*( 1) C 6 - H 9 0.00523 0.30154 138. BD*( 1) C 7 - H 8 0.00762 0.30116 ------------------------------- Total Lewis 32.01447 ( 97.0136%) Valence non-Lewis 0.94255 ( 2.8562%) Rydberg non-Lewis 0.04298 ( 0.1302%) ------------------------------- Total unit 1 33.00000 (100.0000%) Charge unit 1 0.00000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 0.99949 -10.31939 2 C 1 S Val( 2S) 0.55607 -0.51342 3 C 1 S Ryd( 3S) 0.00051 1.08497 4 C 1 S Ryd( 4S) 0.00002 4.01292 5 C 1 px Val( 2p) 0.49768 -0.33160 6 C 1 px Ryd( 3p) 0.00265 0.42531 7 C 1 py Val( 2p) 0.56243 -0.34182 8 C 1 py Ryd( 3p) 0.00195 0.48191 9 C 1 pz Val( 2p) 0.63095 -0.32546 10 C 1 pz Ryd( 3p) 0.00093 0.49620 11 C 1 dxy Ryd( 3d) 0.00072 1.93888 12 C 1 dxz Ryd( 3d) 0.00037 1.57671 13 C 1 dyz Ryd( 3d) 0.00056 1.95169 14 C 1 dx2y2 Ryd( 3d) 0.00055 1.87406 15 C 1 dz2 Ryd( 3d) 0.00049 1.83557 16 C 2 S Cor( 1S) 0.99953 -10.30784 17 C 2 S Val( 2S) 0.45967 -0.39491 18 C 2 S Ryd( 3S) 0.00040 0.81567 19 C 2 S Ryd( 4S) 0.00002 3.99241 20 C 2 px Val( 2p) 0.52837 -0.27692 21 C 2 px Ryd( 3p) 0.00261 0.91026 22 C 2 py Val( 2p) 0.53917 -0.26809 23 C 2 py Ryd( 3p) 0.00185 0.71989 24 C 2 pz Val( 2p) 0.22338 -0.28828 25 C 2 pz Ryd( 3p) 0.00054 0.48430 26 C 2 dxy Ryd( 3d) 0.00044 2.20666 27 C 2 dxz Ryd( 3d) 0.00020 1.67755 28 C 2 dyz Ryd( 3d) 0.00034 1.68871 29 C 2 dx2y2 Ryd( 3d) 0.00037 2.16681 30 C 2 dz2 Ryd( 3d) 0.00029 2.07702 31 C 3 S Cor( 1S) 0.99953 -10.27588 32 C 3 S Val( 2S) 0.49078 -0.39750 33 C 3 S Ryd( 3S) 0.00036 0.92222 34 C 3 S Ryd( 4S) 0.00002 3.88039 35 C 3 px Val( 2p) 0.53088 -0.25305 36 C 3 px Ryd( 3p) 0.00208 0.57075 37 C 3 py Val( 2p) 0.59949 -0.27271 38 C 3 py Ryd( 3p) 0.00255 0.89756 39 C 3 pz Val( 2p) 0.37533 -0.30438 40 C 3 pz Ryd( 3p) 0.00013 0.43166 41 C 3 dxy Ryd( 3d) 0.00042 2.15559 42 C 3 dxz Ryd( 3d) 0.00023 1.71828 43 C 3 dyz Ryd( 3d) 0.00014 1.59084 44 C 3 dx2y2 Ryd( 3d) 0.00039 2.18566 45 C 3 dz2 Ryd( 3d) 0.00027 2.07365 46 C 4 S Cor( 1S) 0.99956 -10.26319 47 C 4 S Val( 2S) 0.49664 -0.39655 48 C 4 S Ryd( 3S) 0.00037 0.99496 49 C 4 S Ryd( 4S) 0.00001 3.79784 50 C 4 px Val( 2p) 0.57840 -0.25797 51 C 4 px Ryd( 3p) 0.00272 0.71830 52 C 4 py Val( 2p) 0.56749 -0.25938 53 C 4 py Ryd( 3p) 0.00267 0.69578 54 C 4 pz Val( 2p) 0.48978 -0.31321 55 C 4 pz Ryd( 3p) 0.00019 0.42456 56 C 4 dxy Ryd( 3d) 0.00040 2.15250 57 C 4 dxz Ryd( 3d) 0.00025 1.66258 58 C 4 dyz Ryd( 3d) 0.00008 1.65337 59 C 4 dx2y2 Ryd( 3d) 0.00037 2.18668 60 C 4 dz2 Ryd( 3d) 0.00021 2.07301 61 C 5 S Cor( 1S) 0.99959 -10.29552 62 C 5 S Val( 2S) 0.50066 -0.41202 63 C 5 S Ryd( 3S) 0.00025 0.91965 64 C 5 S Ryd( 4S) 0.00002 3.87328 65 C 5 px Val( 2p) 0.59281 -0.26354 66 C 5 px Ryd( 3p) 0.00259 0.88664 67 C 5 py Val( 2p) 0.52195 -0.24077 68 C 5 py Ryd( 3p) 0.00197 0.54573 69 C 5 pz Val( 2p) 0.18920 -0.27715 70 C 5 pz Ryd( 3p) 0.00003 0.43121 71 C 5 dxy Ryd( 3d) 0.00041 2.13292 72 C 5 dxz Ryd( 3d) 0.00015 1.57807 73 C 5 dyz Ryd( 3d) 0.00027 1.70042 74 C 5 dx2y2 Ryd( 3d) 0.00044 2.12933 75 C 5 dz2 Ryd( 3d) 0.00036 2.04408 76 C 6 S Cor( 1S) 0.99957 -10.27257 77 C 6 S Val( 2S) 0.49811 -0.40049 78 C 6 S Ryd( 3S) 0.00031 0.99408 79 C 6 S Ryd( 4S) 0.00002 3.80212 80 C 6 px Val( 2p) 0.53123 -0.24421 81 C 6 px Ryd( 3p) 0.00233 0.52382 82 C 6 py Val( 2p) 0.60603 -0.26711 83 C 6 py Ryd( 3p) 0.00285 0.90378 84 C 6 pz Val( 2p) 0.40267 -0.30326 85 C 6 pz Ryd( 3p) 0.00011 0.42713 86 C 6 dxy Ryd( 3d) 0.00041 2.16325 87 C 6 dxz Ryd( 3d) 0.00019 1.72419 88 C 6 dyz Ryd( 3d) 0.00018 1.58031 89 C 6 dx2y2 Ryd( 3d) 0.00040 2.15649 90 C 6 dz2 Ryd( 3d) 0.00025 2.06067 91 C 7 S Cor( 1S) 0.99952 -10.25906 92 C 7 S Val( 2S) 0.49081 -0.38643 93 C 7 S Ryd( 3S) 0.00038 0.95100 94 C 7 S Ryd( 4S) 0.00002 3.86017 95 C 7 px Val( 2p) 0.58277 -0.26260 96 C 7 px Ryd( 3p) 0.00272 0.76650 97 C 7 py Val( 2p) 0.56195 -0.25451 98 C 7 py Ryd( 3p) 0.00243 0.69586 99 C 7 pz Val( 2p) 0.45721 -0.30756 100 C 7 pz Ryd( 3p) 0.00025 0.43126 101 C 7 dxy Ryd( 3d) 0.00040 2.17002 102 C 7 dxz Ryd( 3d) 0.00027 1.66267 103 C 7 dyz Ryd( 3d) 0.00006 1.66993 104 C 7 dx2y2 Ryd( 3d) 0.00037 2.20690 105 C 7 dz2 Ryd( 3d) 0.00022 2.09401 106 H 8 S Val( 1S) 0.35385 -0.06382 107 H 8 S Ryd( 2S) 0.00070 0.42532 108 H 9 S Val( 1S) 0.35792 -0.06707 109 H 9 S Ryd( 2S) 0.00032 0.38969 110 H 10 S Val( 1S) 0.36671 -0.08135 111 H 10 S Ryd( 2S) 0.00033 0.38352 112 H 11 S Val( 1S) 0.35506 -0.06386 113 H 11 S Ryd( 2S) 0.00031 0.38983 114 H 12 S Val( 1S) 0.36349 -0.08652 115 H 12 S Ryd( 2S) 0.00044 0.38971 116 Cl 13 S Cor( 1S) 1.00000 -100.45001 117 Cl 13 S Cor( 2S) 0.99992 -10.58983 118 Cl 13 S Val( 3S) 0.92673 -1.12972 119 Cl 13 S Ryd( 4S) 0.00170 0.45123 120 Cl 13 S Ryd( 5S) 0.00000 4.07660 121 Cl 13 px Cor( 2p) 0.99998 -7.37618 122 Cl 13 px Val( 3p) 0.75939 -0.44074 123 Cl 13 px Ryd( 4p) 0.00148 0.36788 124 Cl 13 py Cor( 2p) 0.99998 -7.37472 125 Cl 13 py Val( 3p) 0.81083 -0.44481 126 Cl 13 py Ryd( 4p) 0.00140 0.34275 127 Cl 13 pz Cor( 2p) 0.99998 -7.37076 128 Cl 13 pz Val( 3p) 0.94105 -0.46370 129 Cl 13 pz Ryd( 4p) 0.00104 0.34009 130 Cl 13 dxy Ryd( 3d) 0.00203 0.95955 131 Cl 13 dxz Ryd( 3d) 0.00048 0.77339 132 Cl 13 dyz Ryd( 3d) 0.00036 0.75621 133 Cl 13 dx2y2 Ryd( 3d) 0.00080 0.82215 134 Cl 13 dz2 Ryd( 3d) 0.00070 0.81065 135 H 14 S Val( 1S) 0.32132 -0.08309 136 H 14 S Ryd( 2S) 0.00066 0.46223 137 H 15 S Val( 1S) 0.32132 -0.08309 138 H 15 S Ryd( 2S) 0.00066 0.46223 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.25537 0.99949 2.24713 0.00876 3.25537 C 2 0.24281 0.99953 1.75059 0.00707 2.75719 C 3 -0.00259 0.99953 1.99649 0.00658 3.00259 C 4 -0.13915 0.99956 2.13231 0.00728 3.13915 C 5 0.18930 0.99959 1.80462 0.00649 2.81070 C 6 -0.04466 0.99957 2.03805 0.00704 3.04466 C 7 -0.09938 0.99952 2.09274 0.00713 3.09938 H 8 0.14545 0.00000 0.35385 0.00070 0.35455 H 9 0.14176 0.00000 0.35792 0.00032 0.35824 H 10 0.13296 0.00000 0.36671 0.00033 0.36704 H 11 0.14463 0.00000 0.35506 0.00031 0.35537 H 12 0.13607 0.00000 0.36349 0.00044 0.36393 Cl 13 0.05215 4.99986 3.43799 0.01000 8.44785 H 14 0.17802 0.00000 0.32132 0.00066 0.32198 H 15 0.17802 0.00000 0.32132 0.00066 0.32198 ======================================================================= * Total * 1.00000 11.99663 19.93961 0.06376 32.00000 Natural Population -------------------------------------------------------- Core 11.99663 ( 99.9720% of 12) Valence 19.93961 ( 99.6980% of 20) Natural Minimal Basis 31.93624 ( 99.8008% of 32) Natural Rydberg Basis 0.06376 ( 0.1992% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.56)2p( 1.69)3p( 0.01) C 2 [core]2S( 0.46)2p( 1.29) C 3 [core]2S( 0.49)2p( 1.51) C 4 [core]2S( 0.50)2p( 1.64)3p( 0.01) C 5 [core]2S( 0.50)2p( 1.30) C 6 [core]2S( 0.50)2p( 1.54)3p( 0.01) C 7 [core]2S( 0.49)2p( 1.60)3p( 0.01) H 8 1S( 0.35) H 9 1S( 0.36) H 10 1S( 0.37) H 11 1S( 0.36) H 12 1S( 0.36) Cl 13 [core]3S( 0.93)3p( 2.51) H 14 1S( 0.32) H 15 1S( 0.32) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 30.65517 1.34483 12 15 0 5 2 0 0.04 2(2) 0.90 30.65517 1.34483 12 15 0 5 2 0 0.04 3(1) 0.80 31.40456 0.59544 12 17 0 3 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99664 ( 99.972% of 12) Valence Lewis 19.40792 ( 97.040% of 20) ================== ============================ Total Lewis 31.40456 ( 98.139% of 32) ----------------------------------------------------- Valence non-Lewis 0.55572 ( 1.737% of 32) Rydberg non-Lewis 0.03972 ( 0.124% of 32) ================== ============================ Total non-Lewis 0.59544 ( 1.861% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99325) BD ( 1) C 1 - C 2 ( 49.54%) 0.7039* C 1 s( 30.44%)p 2.28( 69.51%)d 0.00( 0.06%) 0.0002 0.5514 -0.0176 0.0016 0.7482 0.0115 -0.3674 -0.0104 0.0000 0.0000 -0.0156 0.0000 0.0000 0.0135 -0.0112 ( 50.46%) 0.7103* C 2 s( 32.62%)p 2.06( 67.34%)d 0.00( 0.04%) -0.0001 0.5711 -0.0042 -0.0011 -0.7801 0.0076 0.2544 -0.0063 0.0000 0.0000 -0.0100 0.0000 0.0000 0.0127 -0.0133 2. (0.99679) BD ( 1) C 1 -Cl 13 ( 47.55%) 0.6895* C 1 s( 20.30%)p 3.92( 79.55%)d 0.01( 0.16%) -0.0001 -0.4505 0.0011 0.0050 0.6374 0.0152 0.6235 -0.0135 0.0000 0.0000 -0.0328 0.0000 0.0000 -0.0007 0.0218 ( 52.45%) 0.7243*Cl 13 s( 15.23%)p 5.53( 84.26%)d 0.03( 0.50%) 0.0000 -0.0001 -0.3868 0.0523 -0.0004 -0.0001 -0.6894 0.0426 0.0000 -0.6032 0.0417 0.0000 0.0000 0.0000 -0.0601 0.0000 0.0000 -0.0109 0.0358 3. (0.95067) BD ( 1) C 1 - H 14 ( 66.69%) 0.8166* C 1 s( 24.64%)p 3.06( 75.31%)d 0.00( 0.05%) -0.0002 0.4963 0.0080 0.0011 -0.1259 -0.0182 0.4871 -0.0034 0.7069 -0.0078 -0.0023 0.0012 0.0173 -0.0070 0.0122 ( 33.31%) 0.5772* H 14 s(100.00%) 1.0000 0.0061 4. (0.95067) BD ( 1) C 1 - H 15 ( 66.69%) 0.8166* C 1 s( 24.64%)p 3.06( 75.31%)d 0.00( 0.05%) -0.0002 0.4963 0.0080 0.0011 -0.1259 -0.0182 0.4871 -0.0034 -0.7069 0.0078 -0.0023 -0.0012 -0.0173 -0.0070 0.0122 ( 33.31%) 0.5772* H 15 s(100.00%) 1.0000 0.0061 5. (0.98734) BD ( 1) C 2 - C 3 ( 50.97%) 0.7139* C 2 s( 32.64%)p 2.06( 67.30%)d 0.00( 0.06%) -0.0002 0.5713 -0.0023 -0.0001 0.6004 -0.0062 0.5589 0.0095 0.0000 0.0000 0.0178 0.0000 0.0000 0.0008 -0.0153 ( 49.03%) 0.7002* C 3 s( 32.43%)p 2.08( 67.52%)d 0.00( 0.06%) 0.0000 0.5694 -0.0060 0.0005 -0.6094 -0.0184 -0.5508 0.0104 0.0000 0.0000 0.0187 0.0000 0.0000 -0.0007 -0.0145 6. (0.98994) BD ( 1) C 2 - C 7 ( 51.01%) 0.7142* C 2 s( 34.67%)p 1.88( 65.28%)d 0.00( 0.05%) -0.0001 0.5888 -0.0044 0.0014 0.1739 -0.0167 -0.7888 -0.0064 0.0000 0.0000 -0.0080 0.0000 0.0000 -0.0144 -0.0138 ( 48.99%) 0.6999* C 7 s( 32.60%)p 2.07( 67.35%)d 0.00( 0.05%) 0.0000 0.5709 -0.0085 0.0007 -0.1982 -0.0251 0.7960 0.0038 0.0000 0.0000 -0.0053 0.0000 0.0000 -0.0178 -0.0132 7. (0.99160) BD ( 1) C 3 - C 4 ( 50.14%) 0.7081* C 3 s( 36.52%)p 1.74( 63.44%)d 0.00( 0.04%) -0.0001 0.6042 -0.0130 0.0010 0.7642 0.0245 -0.2213 0.0284 0.0000 0.0000 -0.0121 0.0000 0.0000 0.0118 -0.0118 ( 49.86%) 0.7061* C 4 s( 35.22%)p 1.84( 64.74%)d 0.00( 0.04%) 0.0000 0.5934 -0.0112 0.0007 -0.7657 -0.0066 0.2440 0.0380 0.0000 0.0000 -0.0061 0.0000 0.0000 0.0165 -0.0110 8. (0.84796) BD ( 2) C 3 - C 4 ( 43.10%) 0.6565* C 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0061 0.0000 0.0220 -0.0174 0.0000 0.0000 ( 56.90%) 0.7543* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0134 0.0000 -0.0226 -0.0092 0.0000 0.0000 9. (0.99087) BD ( 1) C 3 - H 12 ( 63.68%) 0.7980* C 3 s( 31.00%)p 2.22( 68.95%)d 0.00( 0.05%) -0.0003 0.5566 0.0125 -0.0017 -0.2072 0.0165 0.8038 -0.0127 0.0000 0.0000 -0.0096 0.0000 0.0000 -0.0161 -0.0132 ( 36.32%) 0.6026* H 12 s(100.00%) 1.0000 0.0015 10. (0.99220) BD ( 1) C 4 - C 5 ( 50.70%) 0.7120* C 4 s( 33.14%)p 2.02( 66.81%)d 0.00( 0.05%) -0.0001 0.5756 -0.0075 0.0000 0.1924 0.0376 -0.7935 -0.0071 0.0000 0.0000 -0.0043 0.0000 0.0000 -0.0179 -0.0122 ( 49.30%) 0.7022* C 5 s( 34.89%)p 1.86( 65.05%)d 0.00( 0.06%) 0.0000 0.5906 -0.0101 0.0006 -0.1663 0.0292 0.7884 0.0211 0.0000 0.0000 -0.0099 0.0000 0.0000 -0.0150 -0.0150 11. (0.99031) BD ( 1) C 4 - H 11 ( 64.52%) 0.8032* C 4 s( 31.62%)p 2.16( 68.34%)d 0.00( 0.04%) -0.0003 0.5621 0.0149 -0.0003 0.6119 -0.0149 0.5555 -0.0133 0.0000 0.0000 0.0174 0.0000 0.0000 0.0018 -0.0113 ( 35.48%) 0.5956* H 11 s(100.00%) 1.0000 0.0021 12. (0.99229) BD ( 1) C 5 - C 6 ( 49.54%) 0.7038* C 5 s( 34.05%)p 1.93( 65.89%)d 0.00( 0.06%) 0.0000 0.5835 -0.0095 0.0002 -0.5861 0.0127 -0.5604 -0.0336 0.0000 0.0000 0.0181 0.0000 0.0000 0.0038 -0.0157 ( 50.46%) 0.7104* C 6 s( 32.79%)p 2.05( 67.15%)d 0.00( 0.05%) -0.0001 0.5726 -0.0082 -0.0006 0.6039 0.0344 0.5527 -0.0151 0.0000 0.0000 0.0187 0.0000 0.0000 -0.0021 -0.0135 13. (0.99231) BD ( 1) C 5 - H 10 ( 63.33%) 0.7958* C 5 s( 30.98%)p 2.23( 68.95%)d 0.00( 0.06%) -0.0003 0.5565 0.0092 -0.0020 0.7918 -0.0169 -0.2495 0.0058 0.0000 0.0000 -0.0116 0.0000 0.0000 0.0164 -0.0150 ( 36.67%) 0.6056* H 10 s(100.00%) 1.0000 0.0001 14. (0.99174) BD ( 1) C 6 - C 7 ( 49.59%) 0.7042* C 6 s( 35.86%)p 1.79( 64.10%)d 0.00( 0.04%) 0.0000 0.5988 -0.0100 0.0013 -0.7687 -0.0247 0.2204 -0.0284 0.0000 0.0000 -0.0125 0.0000 0.0000 0.0123 -0.0116 ( 50.41%) 0.7100* C 7 s( 35.62%)p 1.81( 64.34%)d 0.00( 0.04%) -0.0001 0.5967 -0.0117 0.0006 0.7653 0.0048 -0.2370 -0.0385 0.0000 0.0000 -0.0056 0.0000 0.0000 0.0165 -0.0108 15. (0.84911) BD ( 2) C 6 - C 7 ( 46.75%) 0.6837* C 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0113 0.0000 -0.0200 0.0190 0.0000 0.0000 ( 53.25%) 0.7298* C 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0084 0.0000 0.0240 0.0084 0.0000 0.0000 16. (0.99095) BD ( 1) C 6 - H 9 ( 64.23%) 0.8014* C 6 s( 31.31%)p 2.19( 68.64%)d 0.00( 0.05%) 0.0003 -0.5594 -0.0128 0.0009 -0.2050 0.0061 0.8025 -0.0182 0.0000 0.0000 0.0091 0.0000 0.0000 0.0159 0.0122 ( 35.77%) 0.5981* H 9 s(100.00%) -1.0000 -0.0016 17. (0.98979) BD ( 1) C 7 - H 8 ( 64.76%) 0.8047* C 7 s( 31.75%)p 2.15( 68.21%)d 0.00( 0.04%) 0.0004 -0.5633 -0.0146 0.0010 0.6109 -0.0197 0.5554 -0.0055 0.0000 0.0000 -0.0173 0.0000 0.0000 -0.0023 0.0118 ( 35.24%) 0.5936* H 8 s(100.00%) -1.0000 -0.0036 18. (0.99949) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.99953) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (0.99953) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (0.99956) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.99959) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (0.99957) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (0.99952) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.00000) CR ( 1)Cl 13 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 26. (0.99992) CR ( 2)Cl 13 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (0.99998) CR ( 3)Cl 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (0.99998) CR ( 4)Cl 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (0.99998) CR ( 5)Cl 13 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 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (0.22346) LP*( 1) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0188 0.0000 0.0011 -0.0018 0.0000 0.0000 31. (0.18937) LP*( 1) C 5 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0014 0.0000 -0.0250 0.0159 0.0000 0.0000 32. (0.99772) LP ( 1)Cl 13 s( 84.92%)p 0.18( 15.08%)d 0.00( 0.01%) 0.0000 -0.0002 0.9214 0.0117 -0.0001 -0.0001 -0.2706 0.0118 -0.0001 -0.2781 0.0083 0.0000 0.0000 0.0000 -0.0086 0.0000 0.0000 -0.0012 0.0037 33. (0.98070) LP ( 2)Cl 13 s( 0.09%)p99.99( 99.87%)d 0.38( 0.03%) 0.0000 -0.0001 0.0286 -0.0097 -0.0008 0.0000 -0.6674 -0.0124 -0.0001 0.7436 0.0117 0.0000 0.0000 0.0000 0.0039 0.0000 0.0000 -0.0181 0.0017 34. (0.94172) LP ( 3)Cl 13 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.9996 0.0184 0.0000 0.0159 0.0111 0.0000 0.0000 35. (0.00253) RY*( 1) C 1 s( 0.99%)p89.50( 88.57%)d10.55( 10.44%) 0.0000 -0.0165 0.0967 0.0167 0.0181 -0.8925 -0.0214 -0.2972 0.0000 0.0000 -0.0774 0.0000 0.0000 -0.3109 0.0421 36. (0.00205) RY*( 2) C 1 s( 7.52%)p11.26( 84.63%)d 1.04( 7.85%) 0.0000 -0.0010 0.2741 -0.0060 0.0309 -0.2084 0.0009 0.8955 0.0000 0.0000 0.1786 0.0000 0.0000 -0.2158 -0.0027 37. (0.00136) RY*( 3) C 1 s( 0.00%)p 1.00( 60.08%)d 0.66( 39.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 0.7751 0.0000 0.5216 0.3565 0.0000 0.0000 38. (0.00025) RY*( 4) C 1 s( 44.38%)p 0.32( 14.12%)d 0.94( 41.50%) 0.0000 0.0099 0.6650 0.0381 -0.0082 0.3377 -0.0245 -0.1626 0.0000 0.0000 -0.3920 0.0000 0.0000 -0.4850 0.1617 39. (0.00007) RY*( 5) C 1 s( 30.15%)p 0.13( 4.07%)d 2.18( 65.79%) 40. (0.00005) RY*( 6) C 1 s( 0.00%)p 1.00( 13.01%)d 6.68( 86.99%) 41. (0.00001) RY*( 7) C 1 s( 17.73%)p 0.49( 8.70%)d 4.15( 73.56%) 42. (0.00000) RY*( 8) C 1 s( 98.77%)p 0.00( 0.03%)d 0.01( 1.20%) 43. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 26.97%)d 2.71( 73.03%) 44. (0.00001) RY*(10) C 1 s( 0.45%)p 0.32( 0.14%)d99.99( 99.40%) 45. (0.00271) RY*( 1) C 2 s( 3.96%)p22.84( 90.46%)d 1.41( 5.58%) 0.0000 -0.0073 0.1984 -0.0139 -0.0166 -0.9496 0.0108 -0.0502 0.0000 0.0000 0.1880 0.0000 0.0000 -0.1424 0.0105 46. (0.00185) RY*( 2) C 2 s( 0.32%)p99.99( 95.76%)d12.31( 3.92%) 0.0000 0.0024 0.0563 -0.0026 -0.0109 -0.0228 -0.0048 0.9782 0.0000 0.0000 -0.0578 0.0000 0.0000 -0.1882 0.0211 47. (0.00063) RY*( 3) C 2 s( 0.00%)p 1.00( 64.06%)d 0.56( 35.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0138 0.8003 0.0000 -0.3924 0.4532 0.0000 0.0000 48. (0.00032) RY*( 4) C 2 s( 84.77%)p 0.03( 2.91%)d 0.15( 12.32%) 0.0000 0.0074 0.9205 0.0203 0.0062 0.1452 0.0042 -0.0889 0.0000 0.0000 -0.3359 0.0000 0.0000 -0.0992 0.0241 49. (0.00027) RY*( 5) C 2 s( 0.00%)p 1.00( 12.00%)d 7.33( 88.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 -0.3464 0.0000 0.3143 0.8839 0.0000 0.0000 50. (0.00010) RY*( 6) C 2 s( 0.00%)p 1.00( 23.93%)d 3.18( 76.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0104 0.4891 0.0000 0.8645 -0.1156 0.0000 0.0000 51. (0.00011) RY*( 7) C 2 s( 9.61%)p 0.31( 2.97%)d 9.10( 87.42%) 0.0000 0.0034 0.3030 0.0651 -0.0032 0.0696 -0.0215 0.1563 0.0000 0.0000 0.6141 0.0000 0.0000 0.7050 -0.0074 52. (0.00005) RY*( 8) C 2 s( 11.84%)p 0.62( 7.40%)d 6.82( 80.76%) 53. (0.00002) RY*( 9) C 2 s( 89.45%)p 0.01( 0.54%)d 0.11( 10.01%) 54. (0.00001) RY*(10) C 2 s( 0.12%)p 0.25( 0.03%)d99.99( 99.85%) 55. (0.00247) RY*( 1) C 3 s( 0.13%)p99.99( 92.47%)d58.20( 7.41%) 0.0000 0.0070 0.0341 0.0076 0.0057 0.4223 -0.0328 -0.8633 0.0000 0.0000 -0.1155 0.0000 0.0000 -0.2457 -0.0190 56. (0.00133) RY*( 2) C 3 s( 0.86%)p99.99( 95.77%)d 3.93( 3.37%) 0.0000 -0.0175 0.0834 0.0365 -0.0268 0.8858 -0.0054 0.4151 0.0000 0.0000 0.1824 0.0000 0.0000 -0.0106 0.0188 57. (0.00016) RY*( 3) C 3 s( 95.97%)p 0.02( 1.46%)d 0.03( 2.57%) 0.0000 0.0065 0.9753 0.0918 0.0155 -0.1186 -0.0131 -0.0110 0.0000 0.0000 0.1321 0.0000 0.0000 -0.0884 0.0201 58. (0.00015) RY*( 4) C 3 s( 0.00%)p 1.00( 67.79%)d 0.48( 32.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0065 0.8233 0.0000 -0.3898 -0.4125 0.0000 0.0000 59. (0.00008) RY*( 5) C 3 s( 0.00%)p 1.00( 14.41%)d 5.94( 85.59%) 60. (0.00005) RY*( 6) C 3 s( 9.00%)p 0.28( 2.53%)d 9.83( 88.48%) 61. (0.00001) RY*( 7) C 3 s( 93.35%)p 0.01( 0.50%)d 0.07( 6.15%) 62. (0.00001) RY*( 8) C 3 s( 0.43%)p16.49( 7.06%)d99.99( 92.52%) 63. (0.00001) RY*( 9) C 3 s( 0.32%)p 0.96( 0.31%)d99.99( 99.36%) 64. (0.00000) RY*(10) C 3 s( 0.00%)p 1.00( 17.88%)d 4.59( 82.12%) 65. (0.00250) RY*( 1) C 4 s( 0.13%)p99.99( 92.35%)d57.24( 7.52%) 0.0000 -0.0123 0.0328 0.0095 0.0263 0.6984 0.0261 0.6590 0.0000 0.0000 -0.2722 0.0000 0.0000 -0.0275 0.0190 66. (0.00154) RY*( 2) C 4 s( 0.42%)p99.99( 98.37%)d 2.92( 1.21%) 0.0000 0.0017 0.0645 0.0004 -0.0294 0.6794 0.0297 -0.7213 0.0000 0.0000 -0.0062 0.0000 0.0000 0.1100 0.0007 67. (0.00013) RY*( 3) C 4 s( 94.72%)p 0.00( 0.26%)d 0.05( 5.02%) 0.0000 0.0015 0.9727 0.0325 -0.0189 -0.0251 -0.0113 0.0383 0.0000 0.0000 0.1583 0.0000 0.0000 -0.1577 -0.0164 68. (0.00011) RY*( 4) C 4 s( 0.00%)p 1.00( 78.45%)d 0.27( 21.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0046 0.8857 0.0000 -0.1403 -0.4426 0.0000 0.0000 69. (0.00005) RY*( 5) C 4 s( 2.53%)p 0.60( 1.51%)d37.93( 95.96%) 70. (0.00003) RY*( 6) C 4 s( 0.00%)p 1.00( 9.42%)d 9.62( 90.58%) 71. (0.00001) RY*( 7) C 4 s( 99.79%)p 0.00( 0.02%)d 0.00( 0.19%) 72. (0.00001) RY*( 8) C 4 s( 0.04%)p 1.13( 0.05%)d99.99( 99.91%) 73. (0.00001) RY*( 9) C 4 s( 2.39%)p 3.17( 7.57%)d37.70( 90.04%) 74. (0.00000) RY*(10) C 4 s( 0.00%)p 1.00( 12.19%)d 7.20( 87.81%) 75. (0.00233) RY*( 1) C 5 s( 0.55%)p99.99( 90.90%)d15.63( 8.55%) 0.0000 -0.0128 0.0718 0.0123 0.0346 0.9069 -0.0098 -0.2919 0.0000 0.0000 0.1677 0.0000 0.0000 -0.2375 0.0309 76. (0.00116) RY*( 2) C 5 s( 0.01%)p 1.00( 97.84%)d 0.02( 2.15%) 0.0000 -0.0007 0.0090 0.0024 -0.0108 0.2998 -0.0349 0.9419 0.0000 0.0000 0.1241 0.0000 0.0000 0.0780 0.0029 77. (0.00026) RY*( 3) C 5 s( 0.00%)p 1.00( 1.52%)d64.60( 98.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0060 -0.1233 0.0000 0.3449 0.9305 0.0000 0.0000 78. (0.00010) RY*( 4) C 5 s( 91.45%)p 0.00( 0.10%)d 0.09( 8.45%) 0.0000 0.0101 0.9452 0.1450 -0.0175 -0.0175 0.0090 -0.0178 0.0000 0.0000 -0.0444 0.0000 0.0000 0.2350 0.1652 79. (0.00006) RY*( 5) C 5 s( 0.80%)p 2.69( 2.17%)d99.99( 97.03%) 80. (0.00003) RY*( 6) C 5 s( 0.00%)p 1.00( 83.53%)d 0.20( 16.47%) 81. (0.00001) RY*( 7) C 5 s( 99.78%)p 0.00( 0.01%)d 0.00( 0.21%) 82. (0.00001) RY*( 8) C 5 s( 4.57%)p 1.97( 9.00%)d18.91( 86.43%) 83. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 15.03%)d 5.65( 84.97%) 84. (0.00001) RY*(10) C 5 s( 2.91%)p 0.03( 0.08%)d33.31( 97.01%) 85. (0.00251) RY*( 1) C 6 s( 0.32%)p99.99( 92.07%)d23.86( 7.61%) 0.0000 -0.0131 0.0535 0.0124 0.0060 0.2537 -0.0363 -0.9247 0.0000 0.0000 0.1327 0.0000 0.0000 0.2407 0.0234 86. (0.00142) RY*( 2) C 6 s( 0.15%)p99.99( 98.45%)d 9.13( 1.40%) 0.0000 0.0026 0.0381 -0.0086 -0.0388 0.9570 -0.0084 0.2588 0.0000 0.0000 -0.1116 0.0000 0.0000 0.0391 0.0008 87. (0.00013) RY*( 3) C 6 s( 93.81%)p 0.00( 0.09%)d 0.07( 6.11%) 0.0000 0.0037 0.9652 0.0808 -0.0089 -0.0202 0.0191 0.0012 0.0000 0.0000 0.0727 0.0000 0.0000 -0.2333 0.0367 88. (0.00012) RY*( 4) C 6 s( 0.00%)p 1.00( 45.95%)d 1.18( 54.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0098 0.6778 0.0000 0.5607 0.4754 0.0000 0.0000 89. (0.00005) RY*( 5) C 6 s( 3.64%)p 0.46( 1.68%)d25.98( 94.67%) 90. (0.00001) RY*( 6) C 6 s( 98.06%)p 0.00( 0.11%)d 0.02( 1.83%) 91. (0.00002) RY*( 7) C 6 s( 0.00%)p 1.00( 24.20%)d 3.13( 75.80%) 92. (0.00001) RY*( 8) C 6 s( 0.32%)p 0.27( 0.09%)d99.99( 99.59%) 93. (0.00001) RY*( 9) C 6 s( 3.74%)p 2.04( 7.61%)d23.72( 88.65%) 94. (0.00000) RY*(10) C 6 s( 0.00%)p 1.00( 29.92%)d 2.34( 70.08%) 95. (0.00254) RY*( 1) C 7 s( 0.01%)p 1.00( 93.26%)d 0.07( 6.73%) 0.0000 0.0065 0.0046 -0.0050 0.0203 0.8707 0.0279 0.4163 0.0000 0.0000 0.2579 0.0000 0.0000 0.0225 -0.0169 96. (0.00161) RY*( 2) C 7 s( 0.07%)p99.99( 97.91%)d30.13( 2.02%) 0.0000 -0.0147 0.0200 0.0075 -0.0272 0.4484 0.0195 -0.8815 0.0000 0.0000 -0.0793 0.0000 0.0000 -0.1164 0.0190 97. (0.00025) RY*( 3) C 7 s( 0.00%)p 1.00( 88.47%)d 0.13( 11.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 0.9405 0.0000 -0.1076 0.3221 0.0000 0.0000 98. (0.00015) RY*( 4) C 7 s( 92.98%)p 0.00( 0.32%)d 0.07( 6.70%) 0.0000 0.0028 0.9590 0.1004 0.0208 -0.0518 0.0079 0.0073 0.0000 0.0000 0.1617 0.0000 0.0000 -0.2010 -0.0207 99. (0.00004) RY*( 5) C 7 s( 4.31%)p 0.34( 1.47%)d21.89( 94.23%) 100. (0.00001) RY*( 6) C 7 s( 3.34%)p 2.06( 6.88%)d26.90( 89.78%) 101. (0.00002) RY*( 7) C 7 s( 0.00%)p 1.00( 0.39%)d99.99( 99.61%) 102. (0.00002) RY*( 8) C 7 s( 99.24%)p 0.00( 0.03%)d 0.01( 0.73%) 103. (0.00000) RY*( 9) C 7 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 104. (0.00001) RY*(10) C 7 s( 0.10%)p 2.27( 0.23%)d99.99( 99.67%) 105. (0.00070) RY*( 1) H 8 s(100.00%) -0.0036 1.0000 106. (0.00032) RY*( 1) H 9 s(100.00%) -0.0016 1.0000 107. (0.00033) RY*( 1) H 10 s(100.00%) -0.0001 1.0000 108. (0.00032) RY*( 1) H 11 s(100.00%) -0.0021 1.0000 109. (0.00044) RY*( 1) H 12 s(100.00%) -0.0015 1.0000 110. (0.00121) RY*( 1)Cl 13 s( 0.00%)p 1.00( 59.91%)d 0.67( 40.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0022 0.7740 0.0000 -0.4418 -0.4535 0.0000 0.0000 111. (0.00091) RY*( 2)Cl 13 s( 0.17%)p99.99( 52.80%)d99.99( 47.03%) 0.0000 0.0000 -0.0010 0.0416 0.0032 0.0000 0.0013 0.4895 0.0000 0.0012 -0.5370 0.0000 0.0000 0.0000 0.1214 0.0000 0.0000 -0.6747 0.0166 112. (0.00018) RY*( 3)Cl 13 s( 31.34%)p 1.43( 44.79%)d 0.76( 23.87%) 0.0000 0.0000 0.0211 0.5573 0.0487 0.0000 0.0728 0.4679 0.0000 0.0726 0.4674 0.0000 0.0000 0.0000 -0.4624 0.0000 0.0000 -0.0776 0.1373 113. (0.00002) RY*( 4)Cl 13 s( 15.92%)p 0.56( 8.98%)d 4.72( 75.09%) 114. (0.00000) RY*( 5)Cl 13 s( 53.10%)p 0.87( 46.06%)d 0.02( 0.85%) 115. (0.00000) RY*( 6)Cl 13 s( 98.36%)p 0.01( 0.67%)d 0.01( 0.97%) 116. (0.00001) RY*( 7)Cl 13 s( 0.00%)p 1.00( 24.61%)d 3.06( 75.39%) 117. (0.00000) RY*( 8)Cl 13 s( 0.00%)p 1.00( 15.51%)d 5.45( 84.49%) 118. (0.00001) RY*( 9)Cl 13 s( 0.22%)p99.99( 46.59%)d99.99( 53.19%) 119. (0.00001) RY*(10)Cl 13 s( 0.64%)p 1.38( 0.89%)d99.99( 98.46%) 120. (0.00066) RY*( 1) H 14 s(100.00%) -0.0061 1.0000 121. (0.00066) RY*( 1) H 15 s(100.00%) -0.0061 1.0000 122. (0.01584) BD*( 1) C 1 - C 2 ( 50.46%) 0.7103* C 1 s( 30.44%)p 2.28( 69.51%)d 0.00( 0.06%) 0.0002 0.5514 -0.0176 0.0016 0.7482 0.0115 -0.3674 -0.0104 0.0000 0.0000 -0.0156 0.0000 0.0000 0.0135 -0.0112 ( 49.54%) -0.7039* C 2 s( 32.62%)p 2.06( 67.34%)d 0.00( 0.04%) -0.0001 0.5711 -0.0042 -0.0011 -0.7801 0.0076 0.2544 -0.0063 0.0000 0.0000 -0.0100 0.0000 0.0000 0.0127 -0.0133 123. (0.00558) BD*( 1) C 1 -Cl 13 ( 52.45%) 0.7243* C 1 s( 20.30%)p 3.92( 79.55%)d 0.01( 0.16%) -0.0001 -0.4505 0.0011 0.0050 0.6374 0.0152 0.6235 -0.0135 0.0000 0.0000 -0.0328 0.0000 0.0000 -0.0007 0.0218 ( 47.55%) -0.6895*Cl 13 s( 15.23%)p 5.53( 84.26%)d 0.03( 0.50%) 0.0000 -0.0001 -0.3868 0.0523 -0.0004 -0.0001 -0.6894 0.0426 0.0000 -0.6032 0.0417 0.0000 0.0000 0.0000 -0.0601 0.0000 0.0000 -0.0109 0.0358 124. (0.00697) BD*( 1) C 1 - H 14 ( 33.31%) 0.5772* C 1 s( 24.64%)p 3.06( 75.31%)d 0.00( 0.05%) 0.0002 -0.4963 -0.0080 -0.0011 0.1259 0.0182 -0.4871 0.0034 -0.7069 0.0078 0.0023 -0.0012 -0.0173 0.0070 -0.0122 ( 66.69%) -0.8166* H 14 s(100.00%) -1.0000 -0.0061 125. (0.00697) BD*( 1) C 1 - H 15 ( 33.31%) 0.5772* C 1 s( 24.64%)p 3.06( 75.31%)d 0.00( 0.05%) 0.0002 -0.4963 -0.0080 -0.0011 0.1259 0.0182 -0.4871 0.0034 0.7069 -0.0078 0.0023 0.0012 0.0173 0.0070 -0.0122 ( 66.69%) -0.8166* H 15 s(100.00%) -1.0000 -0.0061 126. (0.01095) BD*( 1) C 2 - C 3 ( 49.03%) 0.7002* C 2 s( 32.64%)p 2.06( 67.30%)d 0.00( 0.06%) 0.0002 -0.5713 0.0023 0.0001 -0.6004 0.0062 -0.5589 -0.0095 0.0000 0.0000 -0.0178 0.0000 0.0000 -0.0008 0.0153 ( 50.97%) -0.7139* C 3 s( 32.43%)p 2.08( 67.52%)d 0.00( 0.06%) 0.0000 -0.5694 0.0060 -0.0005 0.6094 0.0184 0.5508 -0.0104 0.0000 0.0000 -0.0187 0.0000 0.0000 0.0007 0.0145 127. (0.01125) BD*( 1) C 2 - C 7 ( 48.99%) 0.6999* C 2 s( 34.67%)p 1.88( 65.28%)d 0.00( 0.05%) 0.0001 -0.5888 0.0044 -0.0014 -0.1739 0.0167 0.7888 0.0064 0.0000 0.0000 0.0080 0.0000 0.0000 0.0144 0.0138 ( 51.01%) -0.7142* C 7 s( 32.60%)p 2.07( 67.35%)d 0.00( 0.05%) 0.0000 -0.5709 0.0085 -0.0007 0.1982 0.0251 -0.7960 -0.0038 0.0000 0.0000 0.0053 0.0000 0.0000 0.0178 0.0132 128. (0.00648) BD*( 1) C 3 - C 4 ( 49.86%) 0.7061* C 3 s( 36.52%)p 1.74( 63.44%)d 0.00( 0.04%) 0.0001 -0.6042 0.0130 -0.0010 -0.7642 -0.0245 0.2213 -0.0284 0.0000 0.0000 0.0121 0.0000 0.0000 -0.0118 0.0118 ( 50.14%) -0.7081* C 4 s( 35.22%)p 1.84( 64.74%)d 0.00( 0.04%) 0.0000 -0.5934 0.0112 -0.0007 0.7657 0.0066 -0.2440 -0.0380 0.0000 0.0000 0.0061 0.0000 0.0000 -0.0165 0.0110 129. (0.01781) BD*( 2) C 3 - C 4 ( 56.90%) 0.7543* C 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0061 0.0000 0.0220 -0.0174 0.0000 0.0000 ( 43.10%) -0.6565* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0134 0.0000 -0.0226 -0.0092 0.0000 0.0000 130. (0.00569) BD*( 1) C 3 - H 12 ( 36.32%) 0.6026* C 3 s( 31.00%)p 2.22( 68.95%)d 0.00( 0.05%) 0.0003 -0.5566 -0.0125 0.0017 0.2072 -0.0165 -0.8038 0.0127 0.0000 0.0000 0.0096 0.0000 0.0000 0.0161 0.0132 ( 63.68%) -0.7980* H 12 s(100.00%) -1.0000 -0.0015 131. (0.00690) BD*( 1) C 4 - C 5 ( 49.30%) 0.7022* C 4 s( 33.14%)p 2.02( 66.81%)d 0.00( 0.05%) 0.0001 -0.5756 0.0075 0.0000 -0.1924 -0.0376 0.7935 0.0071 0.0000 0.0000 0.0043 0.0000 0.0000 0.0179 0.0122 ( 50.70%) -0.7120* C 5 s( 34.89%)p 1.86( 65.05%)d 0.00( 0.06%) 0.0000 -0.5906 0.0101 -0.0006 0.1663 -0.0292 -0.7884 -0.0211 0.0000 0.0000 0.0099 0.0000 0.0000 0.0150 0.0150 132. (0.00574) BD*( 1) C 4 - H 11 ( 35.48%) 0.5956* C 4 s( 31.62%)p 2.16( 68.34%)d 0.00( 0.04%) 0.0003 -0.5621 -0.0149 0.0003 -0.6119 0.0149 -0.5555 0.0133 0.0000 0.0000 -0.0174 0.0000 0.0000 -0.0018 0.0113 ( 64.52%) -0.8032* H 11 s(100.00%) -1.0000 -0.0021 133. (0.00701) BD*( 1) C 5 - C 6 ( 50.46%) 0.7104* C 5 s( 34.05%)p 1.93( 65.89%)d 0.00( 0.06%) 0.0000 0.5835 -0.0095 0.0002 -0.5861 0.0127 -0.5604 -0.0336 0.0000 0.0000 0.0181 0.0000 0.0000 0.0038 -0.0157 ( 49.54%) -0.7038* C 6 s( 32.79%)p 2.05( 67.15%)d 0.00( 0.05%) -0.0001 0.5726 -0.0082 -0.0006 0.6039 0.0344 0.5527 -0.0151 0.0000 0.0000 0.0187 0.0000 0.0000 -0.0021 -0.0135 134. (0.00444) BD*( 1) C 5 - H 10 ( 36.67%) 0.6056* C 5 s( 30.98%)p 2.23( 68.95%)d 0.00( 0.06%) 0.0003 -0.5565 -0.0092 0.0020 -0.7918 0.0169 0.2495 -0.0058 0.0000 0.0000 0.0116 0.0000 0.0000 -0.0164 0.0150 ( 63.33%) -0.7958* H 10 s(100.00%) -1.0000 -0.0001 135. (0.00675) BD*( 1) C 6 - C 7 ( 50.41%) 0.7100* C 6 s( 35.86%)p 1.79( 64.10%)d 0.00( 0.04%) 0.0000 0.5988 -0.0100 0.0013 -0.7687 -0.0247 0.2204 -0.0284 0.0000 0.0000 -0.0125 0.0000 0.0000 0.0123 -0.0116 ( 49.59%) -0.7042* C 7 s( 35.62%)p 1.81( 64.34%)d 0.00( 0.04%) -0.0001 0.5967 -0.0117 0.0006 0.7653 0.0048 -0.2370 -0.0385 0.0000 0.0000 -0.0056 0.0000 0.0000 0.0165 -0.0108 136. (0.01142) BD*( 2) C 6 - C 7 ( 53.25%) 0.7298* C 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0113 0.0000 -0.0200 0.0190 0.0000 0.0000 ( 46.75%) -0.6837* C 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0084 0.0000 0.0240 0.0084 0.0000 0.0000 137. (0.00534) BD*( 1) C 6 - H 9 ( 35.77%) 0.5981* C 6 s( 31.31%)p 2.19( 68.64%)d 0.00( 0.05%) -0.0003 0.5594 0.0128 -0.0009 0.2050 -0.0061 -0.8025 0.0182 0.0000 0.0000 -0.0091 0.0000 0.0000 -0.0159 -0.0122 ( 64.23%) -0.8014* H 9 s(100.00%) 1.0000 0.0016 138. (0.00777) BD*( 1) C 7 - H 8 ( 35.24%) 0.5936* C 7 s( 31.75%)p 2.15( 68.21%)d 0.00( 0.04%) -0.0004 0.5633 0.0146 -0.0010 -0.6109 0.0197 -0.5554 0.0055 0.0000 0.0000 0.0173 0.0000 0.0000 0.0023 -0.0118 ( 64.76%) -0.8047* H 8 s(100.00%) 1.0000 0.0036 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 339.2 90.0 333.6 5.6 90.0 162.2 3.0 2. BD ( 1) C 1 -Cl 13 90.0 221.6 90.0 223.1 1.5 -- -- -- 3. BD ( 1) C 1 - H 14 37.6 101.2 35.8 106.6 3.6 -- -- -- 4. BD ( 1) C 1 - H 15 142.4 101.2 144.2 106.6 3.6 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 42.8 -- -- -- 90.0 220.7 2.1 6. BD ( 1) C 2 - C 7 90.0 283.0 90.0 281.2 1.8 90.0 105.6 2.6 7. BD ( 1) C 3 - C 4 90.0 343.3 90.0 346.3 3.0 90.0 159.9 3.4 8. BD ( 2) C 3 - C 4 90.0 343.3 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) C 4 - C 5 90.0 282.4 90.0 286.0 3.7 90.0 99.6 2.7 12. BD ( 1) C 5 - C 6 90.0 223.3 90.0 226.0 2.7 90.0 40.1 3.2 14. BD ( 1) C 6 - C 7 90.0 163.5 90.0 166.4 2.9 90.0 340.3 3.2 15. BD ( 2) C 6 - C 7 90.0 163.5 0.0 0.0 90.0 0.0 0.0 90.0 30. LP*( 1) C 2 -- -- 0.0 0.0 -- -- -- -- 31. LP*( 1) C 5 -- -- 0.0 0.0 -- -- -- -- 33. LP ( 2)Cl 13 -- -- 90.0 132.0 -- -- -- -- 34. LP ( 3)Cl 13 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 55. RY*( 1) C 3 0.70 1.92 0.046 1. BD ( 1) C 1 - C 2 / 95. RY*( 1) C 7 0.65 1.90 0.044 1. BD ( 1) C 1 - C 2 /111. RY*( 2)Cl 13 0.26 1.38 0.024 1. BD ( 1) C 1 - C 2 /124. BD*( 1) C 1 - H 14 0.37 1.13 0.026 1. BD ( 1) C 1 - C 2 /125. BD*( 1) C 1 - H 15 0.37 1.13 0.026 1. BD ( 1) C 1 - C 2 /126. BD*( 1) C 2 - C 3 0.53 1.16 0.031 1. BD ( 1) C 1 - C 2 /127. BD*( 1) C 2 - C 7 1.01 1.20 0.044 1. BD ( 1) C 1 - C 2 /128. BD*( 1) C 3 - C 4 0.84 1.27 0.041 1. BD ( 1) C 1 - C 2 /135. BD*( 1) C 6 - C 7 0.88 1.27 0.042 2. BD ( 1) C 1 -Cl 13 / 46. RY*( 2) C 2 0.35 1.65 0.030 2. BD ( 1) C 1 -Cl 13 /126. BD*( 1) C 2 - C 3 1.16 1.14 0.046 3. BD ( 1) C 1 - H 14 / 30. LP*( 1) C 2 4.70 0.42 0.062 3. BD ( 1) C 1 - H 14 / 47. RY*( 3) C 2 0.38 1.61 0.032 3. BD ( 1) C 1 - H 14 /110. RY*( 1)Cl 13 0.40 1.16 0.028 3. BD ( 1) C 1 - H 14 /122. BD*( 1) C 1 - C 2 0.27 0.92 0.020 3. BD ( 1) C 1 - H 14 /127. BD*( 1) C 2 - C 7 1.12 1.04 0.044 4. BD ( 1) C 1 - H 15 / 30. LP*( 1) C 2 4.70 0.42 0.062 4. BD ( 1) C 1 - H 15 / 47. RY*( 3) C 2 0.38 1.61 0.032 4. BD ( 1) C 1 - H 15 /110. RY*( 1)Cl 13 0.40 1.16 0.028 4. BD ( 1) C 1 - H 15 /122. BD*( 1) C 1 - C 2 0.27 0.92 0.020 4. BD ( 1) C 1 - H 15 /127. BD*( 1) C 2 - C 7 1.12 1.04 0.044 5. BD ( 1) C 2 - C 3 / 36. RY*( 2) C 1 0.36 1.50 0.029 5. BD ( 1) C 2 - C 3 / 65. RY*( 1) C 4 0.41 1.95 0.036 5. BD ( 1) C 2 - C 3 / 66. RY*( 2) C 4 0.85 1.39 0.044 5. BD ( 1) C 2 - C 3 / 95. RY*( 1) C 7 0.42 1.91 0.036 5. BD ( 1) C 2 - C 3 /122. BD*( 1) C 1 - C 2 0.57 1.10 0.032 5. BD ( 1) C 2 - C 3 /123. BD*( 1) C 1 -Cl 13 1.43 0.84 0.044 5. BD ( 1) C 2 - C 3 /127. BD*( 1) C 2 - C 7 0.85 1.21 0.041 5. BD ( 1) C 2 - C 3 /128. BD*( 1) C 3 - C 4 0.85 1.28 0.042 5. BD ( 1) C 2 - C 3 /130. BD*( 1) C 3 - H 12 0.27 1.17 0.022 5. BD ( 1) C 2 - C 3 /132. BD*( 1) C 4 - H 11 1.13 1.19 0.046 5. BD ( 1) C 2 - C 3 /138. BD*( 1) C 7 - H 8 0.92 1.18 0.042 6. BD ( 1) C 2 - C 7 / 35. RY*( 1) C 1 0.41 1.53 0.032 6. BD ( 1) C 2 - C 7 / 55. RY*( 1) C 3 0.32 1.95 0.031 6. BD ( 1) C 2 - C 7 / 85. RY*( 1) C 6 0.41 1.97 0.036 6. BD ( 1) C 2 - C 7 / 86. RY*( 2) C 6 0.83 1.42 0.043 6. BD ( 1) C 2 - C 7 /122. BD*( 1) C 1 - C 2 0.71 1.12 0.036 6. BD ( 1) C 2 - C 7 /126. BD*( 1) C 2 - C 3 0.90 1.19 0.041 6. BD ( 1) C 2 - C 7 /130. BD*( 1) C 3 - H 12 0.76 1.18 0.038 6. BD ( 1) C 2 - C 7 /135. BD*( 1) C 6 - C 7 0.99 1.30 0.045 6. BD ( 1) C 2 - C 7 /137. BD*( 1) C 6 - H 9 1.06 1.20 0.045 6. BD ( 1) C 2 - C 7 /138. BD*( 1) C 7 - H 8 0.45 1.20 0.029 7. BD ( 1) C 3 - C 4 / 46. RY*( 2) C 2 1.10 1.73 0.055 7. BD ( 1) C 3 - C 4 / 75. RY*( 1) C 5 0.39 2.01 0.036 7. BD ( 1) C 3 - C 4 / 76. RY*( 2) C 5 0.65 1.46 0.039 7. BD ( 1) C 3 - C 4 /122. BD*( 1) C 1 - C 2 1.15 1.14 0.046 7. BD ( 1) C 3 - C 4 /126. BD*( 1) C 2 - C 3 0.95 1.21 0.043 7. BD ( 1) C 3 - C 4 /130. BD*( 1) C 3 - H 12 0.66 1.21 0.036 7. BD ( 1) C 3 - C 4 /131. BD*( 1) C 4 - C 5 0.87 1.26 0.042 7. BD ( 1) C 3 - C 4 /132. BD*( 1) C 4 - H 11 0.63 1.22 0.035 7. BD ( 1) C 3 - C 4 /134. BD*( 1) C 5 - H 10 0.83 1.22 0.040 8. BD ( 2) C 3 - C 4 / 30. LP*( 1) C 2 18.34 0.17 0.074 8. BD ( 2) C 3 - C 4 / 31. LP*( 1) C 5 30.89 0.18 0.097 8. BD ( 2) C 3 - C 4 / 80. RY*( 6) C 5 0.71 1.05 0.037 8. BD ( 2) C 3 - C 4 /129. BD*( 2) C 3 - C 4 0.45 0.30 0.016 9. BD ( 1) C 3 - H 12 / 45. RY*( 1) C 2 0.62 1.73 0.041 9. BD ( 1) C 3 - H 12 / 65. RY*( 1) C 4 0.62 1.79 0.042 9. BD ( 1) C 3 - H 12 /127. BD*( 1) C 2 - C 7 1.76 1.06 0.054 9. BD ( 1) C 3 - H 12 /128. BD*( 1) C 3 - C 4 0.60 1.13 0.033 9. BD ( 1) C 3 - H 12 /131. BD*( 1) C 4 - C 5 1.90 1.07 0.057 10. BD ( 1) C 4 - C 5 / 56. RY*( 2) C 3 0.90 1.51 0.047 10. BD ( 1) C 4 - C 5 / 85. RY*( 1) C 6 0.41 1.96 0.036 10. BD ( 1) C 4 - C 5 / 86. RY*( 2) C 6 0.64 1.42 0.038 10. BD ( 1) C 4 - C 5 /128. BD*( 1) C 3 - C 4 0.98 1.29 0.045 10. BD ( 1) C 4 - C 5 /130. BD*( 1) C 3 - H 12 1.27 1.18 0.049 10. BD ( 1) C 4 - C 5 /132. BD*( 1) C 4 - H 11 0.43 1.20 0.029 10. BD ( 1) C 4 - C 5 /133. BD*( 1) C 5 - C 6 0.50 1.21 0.031 10. BD ( 1) C 4 - C 5 /134. BD*( 1) C 5 - H 10 0.34 1.19 0.026 10. BD ( 1) C 4 - C 5 /137. BD*( 1) C 6 - H 9 0.84 1.20 0.040 11. BD ( 1) C 4 - H 11 / 55. RY*( 1) C 3 0.52 1.77 0.038 11. BD ( 1) C 4 - H 11 / 75. RY*( 1) C 5 0.53 1.80 0.039 11. BD ( 1) C 4 - H 11 /126. BD*( 1) C 2 - C 3 2.12 1.01 0.058 11. BD ( 1) C 4 - H 11 /128. BD*( 1) C 3 - C 4 0.61 1.12 0.033 11. BD ( 1) C 4 - H 11 /131. BD*( 1) C 4 - C 5 0.29 1.06 0.022 11. BD ( 1) C 4 - H 11 /133. BD*( 1) C 5 - C 6 1.63 1.04 0.052 12. BD ( 1) C 5 - C 6 / 65. RY*( 1) C 4 0.35 1.95 0.033 12. BD ( 1) C 5 - C 6 / 66. RY*( 2) C 4 0.71 1.40 0.040 12. BD ( 1) C 5 - C 6 / 96. RY*( 2) C 7 1.06 1.47 0.050 12. BD ( 1) C 5 - C 6 /131. BD*( 1) C 4 - C 5 0.53 1.22 0.032 12. BD ( 1) C 5 - C 6 /132. BD*( 1) C 4 - H 11 0.99 1.19 0.043 12. BD ( 1) C 5 - C 6 /134. BD*( 1) C 5 - H 10 0.29 1.18 0.023 12. BD ( 1) C 5 - C 6 /135. BD*( 1) C 6 - C 7 0.83 1.29 0.041 12. BD ( 1) C 5 - C 6 /137. BD*( 1) C 6 - H 9 0.33 1.19 0.025 12. BD ( 1) C 5 - C 6 /138. BD*( 1) C 7 - H 8 1.26 1.19 0.049 13. BD ( 1) C 5 - H 10 / 65. RY*( 1) C 4 0.54 1.79 0.039 13. BD ( 1) C 5 - H 10 / 85. RY*( 1) C 6 0.53 1.80 0.039 13. BD ( 1) C 5 - H 10 /128. BD*( 1) C 3 - C 4 1.72 1.13 0.056 13. BD ( 1) C 5 - H 10 /135. BD*( 1) C 6 - C 7 1.62 1.13 0.054 14. BD ( 1) C 6 - C 7 / 45. RY*( 1) C 2 0.93 1.92 0.054 14. BD ( 1) C 6 - C 7 / 46. RY*( 2) C 2 0.32 1.72 0.030 14. BD ( 1) C 6 - C 7 / 75. RY*( 1) C 5 0.40 2.00 0.036 14. BD ( 1) C 6 - C 7 / 76. RY*( 2) C 5 0.61 1.46 0.038 14. BD ( 1) C 6 - C 7 /122. BD*( 1) C 1 - C 2 1.50 1.14 0.052 14. BD ( 1) C 6 - C 7 /127. BD*( 1) C 2 - C 7 1.10 1.25 0.047 14. BD ( 1) C 6 - C 7 /133. BD*( 1) C 5 - C 6 0.74 1.24 0.038 14. BD ( 1) C 6 - C 7 /134. BD*( 1) C 5 - H 10 0.73 1.21 0.038 14. BD ( 1) C 6 - C 7 /137. BD*( 1) C 6 - H 9 0.58 1.22 0.034 14. BD ( 1) C 6 - C 7 /138. BD*( 1) C 7 - H 8 0.72 1.22 0.037 15. BD ( 2) C 6 - C 7 / 30. LP*( 1) C 2 28.88 0.17 0.092 15. BD ( 2) C 6 - C 7 / 31. LP*( 1) C 5 21.11 0.18 0.080 15. BD ( 2) C 6 - C 7 / 49. RY*( 5) C 2 0.30 2.00 0.034 15. BD ( 2) C 6 - C 7 / 80. RY*( 6) C 5 0.32 1.04 0.025 16. BD ( 1) C 6 - H 9 / 75. RY*( 1) C 5 0.50 1.81 0.038 16. BD ( 1) C 6 - H 9 / 95. RY*( 1) C 7 0.51 1.75 0.038 16. BD ( 1) C 6 - H 9 /127. BD*( 1) C 2 - C 7 2.16 1.05 0.060 16. BD ( 1) C 6 - H 9 /131. BD*( 1) C 4 - C 5 1.57 1.06 0.051 16. BD ( 1) C 6 - H 9 /135. BD*( 1) C 6 - C 7 0.57 1.12 0.032 17. BD ( 1) C 7 - H 8 / 45. RY*( 1) C 2 0.59 1.72 0.040 17. BD ( 1) C 7 - H 8 / 85. RY*( 1) C 6 0.60 1.79 0.042 17. BD ( 1) C 7 - H 8 /126. BD*( 1) C 2 - C 3 2.00 1.01 0.057 17. BD ( 1) C 7 - H 8 /127. BD*( 1) C 2 - C 7 0.42 1.05 0.027 17. BD ( 1) C 7 - H 8 /133. BD*( 1) C 5 - C 6 1.93 1.03 0.057 17. BD ( 1) C 7 - H 8 /135. BD*( 1) C 6 - C 7 0.66 1.12 0.034 18. CR ( 1) C 1 / 45. RY*( 1) C 2 0.53 11.33 0.098 18. CR ( 1) C 1 /120. RY*( 1) H 14 0.32 10.78 0.074 18. CR ( 1) C 1 /121. RY*( 1) H 15 0.32 10.78 0.074 18. CR ( 1) C 1 /123. BD*( 1) C 1 -Cl 13 0.97 10.28 0.126 18. CR ( 1) C 1 /127. BD*( 1) C 2 - C 7 0.43 10.65 0.086 19. CR ( 1) C 2 / 35. RY*( 1) C 1 0.48 10.94 0.091 19. CR ( 1) C 2 / 36. RY*( 2) C 1 0.39 10.92 0.082 19. CR ( 1) C 2 / 56. RY*( 2) C 3 0.67 10.92 0.108 19. CR ( 1) C 2 / 96. RY*( 2) C 7 0.79 10.89 0.117 19. CR ( 1) C 2 /135. BD*( 1) C 6 - C 7 0.27 10.71 0.068 20. CR ( 1) C 3 / 45. RY*( 1) C 2 0.61 11.28 0.105 20. CR ( 1) C 3 / 46. RY*( 2) C 2 0.43 11.08 0.087 20. CR ( 1) C 3 / 66. RY*( 2) C 4 0.95 10.79 0.128 20. CR ( 1) C 3 /109. RY*( 1) H 12 0.28 10.67 0.068 20. CR ( 1) C 3 /122. BD*( 1) C 1 - C 2 0.30 10.50 0.071 20. CR ( 1) C 3 /127. BD*( 1) C 2 - C 7 0.33 10.61 0.075 20. CR ( 1) C 3 /131. BD*( 1) C 4 - C 5 0.34 10.62 0.076 20. CR ( 1) C 3 /132. BD*( 1) C 4 - H 11 0.31 10.58 0.072 21. CR ( 1) C 4 / 55. RY*( 1) C 3 0.26 11.31 0.068 21. CR ( 1) C 4 / 56. RY*( 2) C 3 0.57 10.87 0.099 21. CR ( 1) C 4 / 57. RY*( 3) C 3 0.35 11.13 0.079 21. CR ( 1) C 4 / 76. RY*( 2) C 5 0.69 10.81 0.109 21. CR ( 1) C 4 /108. RY*( 1) H 11 0.28 10.65 0.069 21. CR ( 1) C 4 /126. BD*( 1) C 2 - C 3 0.39 10.55 0.081 21. CR ( 1) C 4 /128. BD*( 1) C 3 - C 4 0.27 10.66 0.068 21. CR ( 1) C 4 /130. BD*( 1) C 3 - H 12 0.33 10.55 0.074 21. CR ( 1) C 4 /133. BD*( 1) C 5 - C 6 0.28 10.58 0.068 22. CR ( 1) C 5 / 66. RY*( 2) C 4 0.72 10.81 0.111 22. CR ( 1) C 5 / 86. RY*( 2) C 6 0.71 10.82 0.111 22. CR ( 1) C 5 /107. RY*( 1) H 10 0.29 10.68 0.070 22. CR ( 1) C 5 /128. BD*( 1) C 3 - C 4 0.30 10.70 0.071 22. CR ( 1) C 5 /132. BD*( 1) C 4 - H 11 0.26 10.60 0.066 22. CR ( 1) C 5 /135. BD*( 1) C 6 - C 7 0.28 10.70 0.070 23. CR ( 1) C 6 / 76. RY*( 2) C 5 0.67 10.82 0.108 23. CR ( 1) C 6 / 95. RY*( 1) C 7 0.36 11.30 0.080 23. CR ( 1) C 6 / 96. RY*( 2) C 7 0.59 10.86 0.101 23. CR ( 1) C 6 / 98. RY*( 4) C 7 0.28 11.23 0.071 23. CR ( 1) C 6 /106. RY*( 1) H 9 0.28 10.66 0.069 23. CR ( 1) C 6 /127. BD*( 1) C 2 - C 7 0.39 10.60 0.082 23. CR ( 1) C 6 /131. BD*( 1) C 4 - C 5 0.26 10.61 0.067 23. CR ( 1) C 6 /135. BD*( 1) C 6 - C 7 0.25 10.67 0.066 23. CR ( 1) C 6 /138. BD*( 1) C 7 - H 8 0.33 10.57 0.075 24. CR ( 1) C 7 / 46. RY*( 2) C 2 1.07 11.06 0.138 24. CR ( 1) C 7 / 86. RY*( 2) C 6 0.87 10.78 0.122 24. CR ( 1) C 7 /105. RY*( 1) H 8 0.32 10.68 0.074 24. CR ( 1) C 7 /122. BD*( 1) C 1 - C 2 0.38 10.48 0.081 24. CR ( 1) C 7 /126. BD*( 1) C 2 - C 3 0.37 10.55 0.079 24. CR ( 1) C 7 /133. BD*( 1) C 5 - C 6 0.35 10.58 0.077 24. CR ( 1) C 7 /137. BD*( 1) C 6 - H 9 0.29 10.56 0.070 26. CR ( 2)Cl 13 / 35. RY*( 1) C 1 0.59 11.23 0.103 30. LP*( 1) C 2 / 31. LP*( 1) C 5 3.48 0.01 0.012 30. LP*( 1) C 2 / 47. RY*( 3) C 2 0.34 1.19 0.054 30. LP*( 1) C 2 / 58. RY*( 4) C 3 0.46 1.09 0.060 30. LP*( 1) C 2 / 97. RY*( 3) C 7 0.58 0.85 0.059 30. LP*( 1) C 2 /124. BD*( 1) C 1 - H 14 0.85 0.54 0.056 30. LP*( 1) C 2 /125. BD*( 1) C 1 - H 15 0.85 0.54 0.056 30. LP*( 1) C 2 /129. BD*( 2) C 3 - C 4 10.32 0.13 0.093 30. LP*( 1) C 2 /136. BD*( 2) C 6 - C 7 8.97 0.13 0.090 31. LP*( 1) C 5 / 68. RY*( 4) C 4 0.45 0.92 0.059 31. LP*( 1) C 5 / 80. RY*( 6) C 5 1.16 0.86 0.092 31. LP*( 1) C 5 / 88. RY*( 4) C 6 0.38 1.36 0.066 31. LP*( 1) C 5 /129. BD*( 2) C 3 - C 4 8.68 0.12 0.088 31. LP*( 1) C 5 /136. BD*( 2) C 6 - C 7 8.94 0.12 0.093 32. LP ( 1)Cl 13 / 35. RY*( 1) C 1 0.75 1.70 0.045 32. LP ( 1)Cl 13 / 36. RY*( 2) C 1 0.26 1.68 0.027 32. LP ( 1)Cl 13 /122. BD*( 1) C 1 - C 2 0.30 1.29 0.025 33. LP ( 2)Cl 13 /122. BD*( 1) C 1 - C 2 2.90 0.69 0.057 33. LP ( 2)Cl 13 /124. BD*( 1) C 1 - H 14 0.51 0.72 0.024 33. LP ( 2)Cl 13 /125. BD*( 1) C 1 - H 15 0.51 0.72 0.024 33. LP ( 2)Cl 13 /138. BD*( 1) C 7 - H 8 0.44 0.77 0.023 34. LP ( 3)Cl 13 / 30. LP*( 1) C 2 0.34 0.18 0.011 34. LP ( 3)Cl 13 / 37. RY*( 3) C 1 0.64 1.34 0.038 34. LP ( 3)Cl 13 /124. BD*( 1) C 1 - H 14 1.45 0.72 0.042 34. LP ( 3)Cl 13 /125. BD*( 1) C 1 - H 15 1.45 0.72 0.042 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H7Cl) 1. BD ( 1) C 1 - C 2 0.99325 -0.87104 127(g),135(v),128(v),55(v) 95(v),126(g),124(g),125(g) 111(v) 2. BD ( 1) C 1 -Cl 13 0.99679 -0.84646 126(v),46(v) 3. BD ( 1) C 1 - H 14 0.95067 -0.70431 30(v),127(v),110(v),47(v) 122(g) 4. BD ( 1) C 1 - H 15 0.95067 -0.70431 30(v),127(v),110(v),47(v) 122(g) 5. BD ( 1) C 2 - C 3 0.98734 -0.88312 123(v),132(v),138(v),66(v) 128(g),127(g),122(g),95(v) 65(v),36(v),130(g) 6. BD ( 1) C 2 - C 7 0.98994 -0.89827 137(v),135(g),126(g),86(v) 130(v),122(g),138(g),85(v) 35(v),55(v) 7. BD ( 1) C 3 - C 4 0.99160 -0.92179 122(v),46(v),126(g),131(g) 134(v),130(g),76(v),132(g) 75(v) 8. BD ( 2) C 3 - C 4 0.84796 -0.45888 31(v),30(v),80(v),129(g) 9. BD ( 1) C 3 - H 12 0.99087 -0.72764 131(v),127(v),65(v),45(v) 128(g) 10. BD ( 1) C 4 - C 5 0.99220 -0.89410 130(v),128(g),56(v),137(v) 86(v),133(g),132(g),85(v) 134(g) 11. BD ( 1) C 4 - H 11 0.99031 -0.71792 126(v),133(v),128(g),75(v) 55(v),131(g) 12. BD ( 1) C 5 - C 6 0.99229 -0.88442 138(v),96(v),132(v),135(g) 66(v),131(g),65(v),137(g) 134(g) 13. BD ( 1) C 5 - H 10 0.99231 -0.72752 128(v),135(v),65(v),85(v) 14. BD ( 1) C 6 - C 7 0.99174 -0.91831 122(v),127(g),45(v),133(g) 134(v),138(g),76(v),137(g) 75(v),46(v) 15. BD ( 2) C 6 - C 7 0.84911 -0.45666 30(v),31(v),80(v),49(v) 16. BD ( 1) C 6 - H 9 0.99095 -0.71922 127(v),131(v),135(g),95(v) 75(v) 17. BD ( 1) C 7 - H 8 0.98979 -0.71610 126(v),133(v),135(g),85(v) 45(v),127(g) 18. CR ( 1) C 1 0.99949 -10.31944 123(g),45(v),127(v),120(v) 121(v) 19. CR ( 1) C 2 0.99953 -10.30820 96(v),56(v),35(v),36(v) 135(v) 20. CR ( 1) C 3 0.99953 -10.27620 66(v),45(v),46(v),131(v) 127(v),132(v),122(v),109(v) 21. CR ( 1) C 4 0.99956 -10.26356 76(v),56(v),126(v),57(v) 130(v),108(v),133(v),128(g) 55(v) 22. CR ( 1) C 5 0.99959 -10.29583 66(v),86(v),128(v),107(v) 135(v),132(v) 23. CR ( 1) C 6 0.99957 -10.27292 76(v),96(v),127(v),95(v) 138(v),98(v),106(v),131(v) 135(g) 24. CR ( 1) C 7 0.99952 -10.25951 46(v),86(v),122(v),126(v) 133(v),105(v),137(v) 25. CR ( 1)Cl 13 1.00000 -100.45001 26. CR ( 2)Cl 13 0.99992 -10.59023 35(v) 27. CR ( 3)Cl 13 0.99998 -7.37616 28. CR ( 4)Cl 13 0.99998 -7.37472 29. CR ( 5)Cl 13 0.99998 -7.37063 30. LP*( 1) C 2 0.22346 -0.28585 129(v),136(v),31(r),124(v) 125(v),97(v),58(v),47(g) 31. LP*( 1) C 5 0.18937 -0.27496 136(v),129(v),30(r),80(g) 68(v),88(v) 32. LP ( 1)Cl 13 0.99772 -1.06801 35(v),122(v),36(v) 33. LP ( 2)Cl 13 0.98070 -0.46910 122(v),124(v),125(v),138(r) 34. LP ( 3)Cl 13 0.94172 -0.46409 124(v),125(v),37(v),30(r) 35. RY*( 1) C 1 0.00253 0.63617 36. RY*( 2) C 1 0.00205 0.61220 37. RY*( 3) C 1 0.00136 0.87172 38. RY*( 4) C 1 0.00025 1.35103 39. RY*( 5) C 1 0.00007 1.65737 40. RY*( 6) C 1 0.00005 1.84802 41. RY*( 7) C 1 0.00001 1.60899 42. RY*( 8) C 1 0.00000 3.97633 43. RY*( 9) C 1 0.00000 1.30149 44. RY*( 10) C 1 0.00001 1.79496 45. RY*( 1) C 2 0.00271 1.00565 46. RY*( 2) C 2 0.00185 0.80469 47. RY*( 3) C 2 0.00063 0.90750 48. RY*( 4) C 2 0.00032 0.98317 49. RY*( 5) C 2 0.00027 1.53879 50. RY*( 6) C 2 0.00010 1.40185 51. RY*( 7) C 2 0.00011 2.02291 52. RY*( 8) C 2 0.00005 2.20013 53. RY*( 9) C 2 0.00002 3.77742 54. RY*( 10) C 2 0.00001 2.08686 55. RY*( 1) C 3 0.00247 1.05021 56. RY*( 2) C 3 0.00133 0.61119 57. RY*( 3) C 3 0.00016 0.86446 58. RY*( 4) C 3 0.00015 0.80307 59. RY*( 5) C 3 0.00008 1.51451 60. RY*( 6) C 3 0.00005 2.17701 61. RY*( 7) C 3 0.00001 3.84836 62. RY*( 8) C 3 0.00001 2.03156 63. RY*( 9) C 3 0.00001 2.08603 64. RY*( 10) C 3 0.00000 1.42214 65. RY*( 1) C 4 0.00250 1.06263 66. RY*( 2) C 4 0.00154 0.51109 67. RY*( 3) C 4 0.00013 1.01553 68. RY*( 4) C 4 0.00011 0.64683 69. RY*( 5) C 4 0.00005 2.11091 70. RY*( 6) C 4 0.00003 1.60602 71. RY*( 7) C 4 0.00001 3.84957 72. RY*( 8) C 4 0.00001 2.07409 73. RY*( 9) C 4 0.00001 1.97660 74. RY*( 10) C 4 0.00000 1.48809 75. RY*( 1) C 5 0.00233 1.08633 76. RY*( 2) C 5 0.00116 0.54225 77. RY*( 3) C 5 0.00026 1.69020 78. RY*( 4) C 5 0.00010 0.86781 79. RY*( 5) C 5 0.00006 2.08190 80. RY*( 6) C 5 0.00003 0.58695 81. RY*( 7) C 5 0.00001 3.96668 82. RY*( 8) C 5 0.00001 1.89528 83. RY*( 9) C 5 0.00000 1.43036 84. RY*( 10) C 5 0.00001 2.07284 85. RY*( 1) C 6 0.00251 1.07022 86. RY*( 2) C 6 0.00142 0.52504 87. RY*( 3) C 6 0.00013 0.95558 88. RY*( 4) C 6 0.00012 1.08721 89. RY*( 5) C 6 0.00005 2.11672 90. RY*( 6) C 6 0.00001 3.88514 91. RY*( 7) C 6 0.00002 1.36688 92. RY*( 8) C 6 0.00001 2.07721 93. RY*( 9) C 6 0.00001 1.95589 94. RY*( 10) C 6 0.00000 1.27736 95. RY*( 1) C 7 0.00254 1.02879 96. RY*( 2) C 7 0.00161 0.58453 97. RY*( 3) C 7 0.00025 0.56443 98. RY*( 4) C 7 0.00015 0.95553 99. RY*( 5) C 7 0.00004 2.11682 100. RY*( 6) C 7 0.00001 1.98417 101. RY*( 7) C 7 0.00002 1.63074 102. RY*( 8) C 7 0.00002 3.95147 103. RY*( 9) C 7 0.00000 1.56840 104. RY*( 10) C 7 0.00001 2.10572 105. RY*( 1) H 8 0.00070 0.42338 106. RY*( 1) H 9 0.00032 0.38882 107. RY*( 1) H 10 0.00033 0.38346 108. RY*( 1) H 11 0.00032 0.38872 109. RY*( 1) H 12 0.00044 0.38890 110. RY*( 1)Cl 13 0.00121 0.45586 111. RY*( 2)Cl 13 0.00091 0.51220 112. RY*( 3)Cl 13 0.00018 0.40652 113. RY*( 4)Cl 13 0.00002 1.00040 114. RY*( 5)Cl 13 0.00000 0.32573 115. RY*( 6)Cl 13 0.00000 4.04273 116. RY*( 7)Cl 13 0.00001 0.71496 117. RY*( 8)Cl 13 0.00000 0.69913 118. RY*( 9)Cl 13 0.00001 0.71299 119. RY*( 10)Cl 13 0.00001 0.81127 120. RY*( 1) H 14 0.00066 0.45861 121. RY*( 1) H 15 0.00066 0.45861 122. BD*( 1) C 1 - C 2 0.01584 0.22050 123. BD*( 1) C 1 -Cl 13 0.00558 -0.04237 124. BD*( 1) C 1 - H 14 0.00697 0.25465 125. BD*( 1) C 1 - H 15 0.00697 0.25465 126. BD*( 1) C 2 - C 3 0.01095 0.29055 127. BD*( 1) C 2 - C 7 0.01125 0.33129 128. BD*( 1) C 3 - C 4 0.00648 0.40056 129. BD*( 2) C 3 - C 4 0.01781 -0.15809 130. BD*( 1) C 3 - H 12 0.00569 0.28494 131. BD*( 1) C 4 - C 5 0.00690 0.34054 132. BD*( 1) C 4 - H 11 0.00574 0.30281 133. BD*( 1) C 5 - C 6 0.00701 0.31836 134. BD*( 1) C 5 - H 10 0.00444 0.29667 135. BD*( 1) C 6 - C 7 0.00675 0.40125 136. BD*( 2) C 6 - C 7 0.01142 -0.15369 137. BD*( 1) C 6 - H 9 0.00534 0.30236 138. BD*( 1) C 7 - H 8 0.00777 0.30124 ------------------------------- Total Lewis 31.40456 ( 98.1392%) Valence non-Lewis 0.55572 ( 1.7366%) Rydberg non-Lewis 0.03972 ( 0.1241%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-COMPUTE-0-5\SP\UB3LYP\6-31G(d)\C7H7Cl1(1+,2)\AVANAARTSEN\01-A pr-2019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connec tivity\\benzyl chloride molecular ion\\1,2\C\C,1,1.487794067\C,2,1.447 61898,1,116.3553614\C,3,1.373608531,2,120.4786629,1,180.,0\C,4,1.41535 6812,3,119.0664079,2,0.,0\C,5,1.431962241,4,120.9630501,3,0.,0\C,6,1.3 74872542,5,120.1915032,4,0.,0\H,7,1.084065301,6,121.1802224,5,180.,0\H ,6,1.085417112,5,119.1986606,4,180.,0\H,5,1.086496419,6,119.2354419,7, 180.,0\H,4,1.084821516,5,120.0219131,6,180.,0\H,3,1.086690016,4,120.64 25604,5,180.,0\Cl,1,1.774580727,2,117.5948464,3,180.,0\H,1,1.102538635 ,2,108.8761862,3,-56.9015057,0\H,1,1.102538635,2,108.8761862,3,56.9015 057,0\\Version=EM64L-G09RevD.01\State=2-A"\HF=-730.8382409\S2=0.761117 \S2-1=0.\S2A=0.750055\RMSD=7.664e-09\Dipole=1.1619824,0.,1.6942142\Qua drupole=0.9871755,-9.499508,8.5123325,0.,0.0078642,0.\PG=CS [SG(C7H5Cl 1),X(H2)]\\@ ALMOST ALL THE CHEMICAL PROCESSES WHICH OCCUR IN NATURE, WHETHER IN ANIMAL OR VEGETABLE ORGANISMS, OR IN THE NON-LIVING SURFACE OF THE EARTH ... TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 0 days 0 hours 1 minutes 8.3 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 1 21:48:56 2019.