Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/574856/Gau-28316.inp" -scrdir="/scratch/webmo-13362/574856/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 28317. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 17-Feb-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; --------------------------------- C7H3F3 2-trifluoromethylbenzene 2 --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 5 B7 6 A6 7 D5 0 H 4 B8 3 A7 2 D6 0 H 3 B9 4 A8 5 D7 0 F 1 B10 2 A9 3 D8 0 F 1 B11 2 A10 3 D9 0 F 1 B12 2 A11 3 D10 0 Variables: B1 1.50323 B2 1.41055 B3 1.40588 B4 1.41292 B5 1.38059 B6 1.38867 B7 1.08438 B8 1.08738 B9 1.08562 B10 1.35082 B11 1.34964 B12 1.34964 A1 123.32149 A2 121.97942 A3 122.41665 A4 109.70197 A5 112.14994 A6 127.53343 A7 118.90292 A8 119.2893 A9 111.66692 A10 111.36715 A11 111.36715 D1 180. D2 0. D3 0. D4 0. D5 180. D6 180. D7 180. D8 0. D9 120.3217 D10 -120.3217 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 1.503229 3 6 0 1.178657 0.000000 2.278095 4 6 0 1.145729 0.000000 3.683589 5 6 0 -0.064433 0.000000 4.412874 6 6 0 -1.133959 0.000000 3.539860 7 6 0 -1.144046 0.000000 2.290350 8 1 0 -0.096414 0.000000 5.496786 9 1 0 2.085093 0.000000 4.231300 10 1 0 2.137675 0.000000 1.769308 11 9 0 1.255378 0.000000 -0.498736 12 9 0 -0.634539 -1.084940 -0.491733 13 9 0 -0.634539 1.084940 -0.491733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503229 0.000000 3 C 2.564946 1.410549 0.000000 4 C 3.857658 2.463061 1.405881 0.000000 5 C 4.413344 2.910359 2.470335 1.412922 0.000000 6 C 3.717052 2.331037 2.634435 2.284215 1.380594 7 C 2.560185 1.388669 2.322736 2.680333 2.381317 8 H 5.497631 3.994721 3.462048 2.197863 1.084383 9 H 4.717151 3.433655 2.153286 1.087378 2.157182 10 H 2.774906 2.154171 1.085624 2.156021 3.440599 11 F 1.350819 2.363015 2.777891 4.183763 5.085845 12 F 1.349643 2.357882 3.483779 4.666880 5.055421 13 F 1.349643 2.357882 3.483779 4.666880 5.055421 6 7 8 9 10 6 C 0.000000 7 C 1.249551 0.000000 8 H 2.214962 3.373242 0.000000 9 H 3.292475 3.767576 2.521989 0.000000 10 H 3.720006 3.322827 4.345715 2.462553 0.000000 11 F 4.692462 3.679163 6.146025 4.802257 2.433613 12 F 4.204790 3.029303 6.109749 5.557026 3.738258 13 F 4.204790 3.029303 6.109749 5.557026 3.738258 11 12 13 11 F 0.000000 12 F 2.179204 0.000000 13 F 2.179204 2.169880 0.000000 Stoichiometry C7H3F3 Framework group CS[SG(C7H3F),X(F2)] Deg. of freedom 22 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 0.113696 -1.446625 -0.000000 2 6 0 -0.059869 0.046550 -0.000000 3 6 0 1.021438 0.952323 0.000000 4 6 0 0.826450 2.344616 0.000000 5 6 0 -0.459823 2.929296 -0.000000 6 6 0 -1.421397 1.938632 -0.000000 7 6 0 -1.287146 0.696314 -0.000000 8 1 0 -0.616740 4.002266 0.000000 9 1 0 1.696292 2.997124 0.000000 10 1 0 2.032787 0.557669 0.000000 11 9 0 1.418263 -1.797078 0.000000 12 9 0 -0.459823 -2.008334 1.084940 13 9 0 -0.459823 -2.008334 -1.084940 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1128946 0.9305505 0.8204267 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 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** There are 109 symmetry adapted cartesian basis functions of A' symmetry. There are 47 symmetry adapted cartesian basis functions of A" symmetry. There are 109 symmetry adapted basis functions of A' symmetry. There are 47 symmetry adapted basis functions of A" symmetry. 156 basis functions, 292 primitive gaussians, 156 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 500.3435836190 Hartrees. NAtoms= 13 NActive= 13 NUniq= 12 SFac= 1.17D+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= 156 RedAO= T EigKep= 6.44D-04 NBF= 109 47 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 109 47 ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") Virtual (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=113513776. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -567.945643997 A.U. after 15 cycles NFock= 15 Conv=0.55D-08 -V/T= 2.0080 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") Virtual (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.72964 -24.72258 -24.72258 -10.43675 -10.24725 Alpha occ. eigenvalues -- -10.24173 -10.22386 -10.22325 -10.22089 -10.21504 Alpha occ. eigenvalues -- -1.30302 -1.21777 -1.21271 -0.89205 -0.79782 Alpha occ. eigenvalues -- -0.76162 -0.70832 -0.63649 -0.61027 -0.58074 Alpha occ. eigenvalues -- -0.57686 -0.56355 -0.51369 -0.47756 -0.45741 Alpha occ. eigenvalues -- -0.45439 -0.43118 -0.42350 -0.41848 -0.41176 Alpha occ. eigenvalues -- -0.39820 -0.39459 -0.38562 -0.28192 -0.28002 Alpha occ. eigenvalues -- -0.27802 Alpha virt. eigenvalues -- -0.09057 -0.04661 -0.00283 0.09645 0.13407 Alpha virt. eigenvalues -- 0.13594 0.14184 0.17531 0.21519 0.22814 Alpha virt. eigenvalues -- 0.24229 0.26156 0.29556 0.34978 0.38418 Alpha virt. eigenvalues -- 0.41933 0.46200 0.47778 0.48338 0.49568 Alpha virt. eigenvalues -- 0.51990 0.53194 0.56679 0.57186 0.57786 Alpha virt. eigenvalues -- 0.59719 0.61476 0.61867 0.65029 0.66739 Alpha virt. eigenvalues -- 0.68066 0.69938 0.73046 0.76247 0.80645 Alpha virt. eigenvalues -- 0.82114 0.82507 0.86972 0.89907 0.93309 Alpha virt. eigenvalues -- 0.95823 1.03166 1.06721 1.08475 1.09425 Alpha virt. eigenvalues -- 1.10647 1.12498 1.14588 1.21009 1.23077 Alpha virt. eigenvalues -- 1.27730 1.30835 1.32403 1.33837 1.37644 Alpha virt. eigenvalues -- 1.38172 1.39123 1.40435 1.41516 1.44909 Alpha virt. eigenvalues -- 1.48968 1.52095 1.53482 1.60166 1.61993 Alpha virt. eigenvalues -- 1.66365 1.68729 1.73084 1.75837 1.77760 Alpha virt. eigenvalues -- 1.80337 1.82901 1.85672 1.87400 1.91428 Alpha virt. eigenvalues -- 1.97233 1.98615 1.99630 2.00507 2.03089 Alpha virt. eigenvalues -- 2.03411 2.06523 2.08415 2.10333 2.12451 Alpha virt. eigenvalues -- 2.12612 2.14666 2.21127 2.21728 2.27641 Alpha virt. eigenvalues -- 2.30730 2.36109 2.37708 2.46440 2.48419 Alpha virt. eigenvalues -- 2.49987 2.60007 2.65428 2.70641 2.71175 Alpha virt. eigenvalues -- 2.76625 2.78433 2.80997 2.89193 2.90865 Alpha virt. eigenvalues -- 3.02375 3.03034 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0.00000 0.00000 0.00000 156 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 152 153 154 155 151 4XX 0.00124 152 4YY 0.00012 0.00102 153 4ZZ 0.00021 0.00014 0.00279 154 4XY 0.00000 0.00000 -0.00000 0.00046 155 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00094 156 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 156 156 4YZ 0.00095 Gross orbital populations: 1 1 1 C 1S 1.99218 2 2S 0.73669 3 2PX 0.54216 4 2PY 0.73000 5 2PZ 0.54686 6 3S 0.10775 7 3PX 0.11932 8 3PY 0.18044 9 3PZ 0.12447 10 4XX 0.00877 11 4YY 0.00862 12 4ZZ 0.00669 13 4XY 0.02367 14 4XZ 0.03451 15 4YZ 0.02914 16 2 C 1S 1.99188 17 2S 0.71867 18 2PX 0.71620 19 2PY 0.73713 20 2PZ 0.62244 21 3S 0.50641 22 3PX 0.15505 23 3PY 0.17791 24 3PZ 0.41776 25 4XX 0.00247 26 4YY 0.00850 27 4ZZ -0.02403 28 4XY 0.01308 29 4XZ 0.00622 30 4YZ 0.00378 31 3 C 1S 1.99190 32 2S 0.71529 33 2PX 0.74831 34 2PY 0.75151 35 2PZ 0.56188 36 3S 0.52162 37 3PX 0.23784 38 3PY 0.18614 39 3PZ 0.42588 40 4XX 0.01093 41 4YY 0.00260 42 4ZZ -0.02460 43 4XY 0.01226 44 4XZ 0.00263 45 4YZ 0.00579 46 4 C 1S 1.99188 47 2S 0.71464 48 2PX 0.73717 49 2PY 0.75142 50 2PZ 0.56937 51 3S 0.52578 52 3PX 0.20811 53 3PY 0.20276 54 3PZ 0.42813 55 4XX 0.00747 56 4YY 0.00478 57 4ZZ -0.02469 58 4XY 0.01364 59 4XZ 0.00356 60 4YZ 0.00432 61 5 C 1S 1.99190 62 2S 0.71686 63 2PX 0.70753 64 2PY 0.76718 65 2PZ 0.57678 66 3S 0.53171 67 3PX 0.21676 68 3PY 0.19569 69 3PZ 0.42112 70 4XX -0.00103 71 4YY 0.01746 72 4ZZ -0.02493 73 4XY 0.01219 74 4XZ 0.00555 75 4YZ 0.00307 76 6 C 1S 1.99203 77 2S 0.71559 78 2PX 0.58101 79 2PY 0.83719 80 2PZ 0.59744 81 3S 0.52869 82 3PX 0.30508 83 3PY 0.07556 84 3PZ 0.37253 85 4XX -0.01353 86 4YY 0.00649 87 4ZZ -0.02318 88 4XY 0.01082 89 4XZ 0.00298 90 4YZ 0.00805 91 7 C 1S 1.99201 92 2S 0.70513 93 2PX 0.62050 94 2PY 0.83355 95 2PZ 0.57588 96 3S 0.53523 97 3PX 0.28028 98 3PY 0.13560 99 3PZ 0.35023 100 4XX -0.00578 101 4YY 0.00177 102 4ZZ -0.02269 103 4XY 0.00863 104 4XZ 0.00426 105 4YZ 0.00728 106 8 H 1S 0.52891 107 2S 0.31028 108 9 H 1S 0.52877 109 2S 0.31621 110 10 H 1S 0.52681 111 2S 0.30771 112 11 F 1S 1.99324 113 2S 0.94882 114 2PX 0.95443 115 2PY 1.17199 116 2PZ 1.18753 117 3S 0.97581 118 3PX 0.56475 119 3PY 0.70562 120 3PZ 0.71497 121 4XX 0.03025 122 4YY 0.00828 123 4ZZ 0.00683 124 4XY 0.00480 125 4XZ 0.00333 126 4YZ 0.00056 127 12 F 1S 1.99332 128 2S 0.94859 129 2PX 1.13982 130 2PY 1.14610 131 2PZ 1.02661 132 3S 0.97556 133 3PX 0.68395 134 3PY 0.68781 135 3PZ 0.60518 136 4XX 0.01033 137 4YY 0.01024 138 4ZZ 0.02197 139 4XY 0.00182 140 4XZ 0.00447 141 4YZ 0.00450 142 13 F 1S 1.99332 143 2S 0.94859 144 2PX 1.13982 145 2PY 1.14610 146 2PZ 1.02661 147 3S 0.97556 148 3PX 0.68395 149 3PY 0.68781 150 3PZ 0.60518 151 4XX 0.01033 152 4YY 0.01024 153 4ZZ 0.02197 154 4XY 0.00182 155 4XZ 0.00447 156 4YZ 0.00450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.096397 0.280343 -0.037041 0.004395 -0.000192 0.006755 2 C 0.280343 5.049686 0.520250 -0.019194 -0.025210 -0.042691 3 C -0.037041 0.520250 4.994460 0.508645 -0.033472 -0.063510 4 C 0.004395 -0.019194 0.508645 4.944658 0.540721 -0.043950 5 C -0.000192 -0.025210 -0.033472 0.540721 4.854472 0.545558 6 C 0.006755 -0.042691 -0.063510 -0.043950 0.545558 4.922988 7 C -0.027944 0.486422 -0.067745 -0.063695 -0.058983 0.701817 8 H 0.000007 0.000090 0.003965 -0.048364 0.353383 -0.038634 9 H -0.000072 0.003770 -0.033213 0.350247 -0.042664 0.005945 10 H -0.005274 -0.044651 0.349891 -0.035640 0.004237 0.001833 11 F 0.289669 -0.050397 0.004955 0.000584 -0.000005 -0.000024 12 F 0.292118 -0.052470 0.001402 -0.000024 -0.000002 0.000328 13 F 0.292118 -0.052470 0.001402 -0.000024 -0.000002 0.000328 7 8 9 10 11 12 1 C -0.027944 0.000007 -0.000072 -0.005274 0.289669 0.292118 2 C 0.486422 0.000090 0.003770 -0.044651 -0.050397 -0.052470 3 C -0.067745 0.003965 -0.033213 0.349891 0.004955 0.001402 4 C -0.063695 -0.048364 0.350247 -0.035640 0.000584 -0.000024 5 C -0.058983 0.353383 -0.042664 0.004237 -0.000005 -0.000002 6 C 0.701817 -0.038634 0.005945 0.001833 -0.000024 0.000328 7 C 5.028217 0.006341 0.002174 0.006552 0.002910 0.002910 8 H 0.006341 0.565335 -0.002857 -0.000075 -0.000000 -0.000000 9 H 0.002174 -0.002857 0.563797 -0.002140 0.000000 0.000000 10 H 0.006552 -0.000075 -0.002140 0.551446 0.008075 0.000133 11 F 0.002910 -0.000000 0.000000 0.008075 9.091054 -0.037809 12 F 0.002910 -0.000000 0.000000 0.000133 -0.037809 9.093881 13 F 0.002910 -0.000000 0.000000 0.000133 -0.037809 -0.040201 13 1 C 0.292118 2 C -0.052470 3 C 0.001402 4 C -0.000024 5 C -0.000002 6 C 0.000328 7 C 0.002910 8 H -0.000000 9 H 0.000000 10 H 0.000133 11 F -0.037809 12 F -0.040201 13 F 9.093881 Mulliken charges: 1 1 C 0.808722 2 C -0.053477 3 C -0.149989 4 C -0.138358 5 C -0.137839 6 C 0.003257 7 C -0.021886 8 H 0.160808 9 H 0.155012 10 H 0.165481 11 F -0.271202 12 F -0.260265 13 F -0.260265 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.808722 2 C -0.053477 3 C 0.015492 4 C 0.016654 5 C 0.022969 6 C 0.003257 7 C -0.021886 11 F -0.271202 12 F -0.260265 13 F -0.260265 Electronic spatial extent (au): = 1327.6812 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1948 Y= 2.9210 Z= 0.0000 Tot= 3.1559 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.3687 YY= -48.3111 ZZ= -55.8901 XY= 1.2937 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1787 YY= 3.8789 ZZ= -3.7002 XY= 1.2937 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.9123 YYY= -9.1330 ZZZ= -0.0000 XYY= 3.1063 XXY= -10.6750 XXZ= -0.0000 XZZ= 2.7754 YZZ= -17.9425 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -318.8142 YYYY= -1006.6021 ZZZZ= -114.3093 XXXY= 50.4628 XXXZ= 0.0000 YYYX= 34.7747 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -234.0145 XXZZ= -75.1241 YYZZ= -221.4318 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 11.3154 N-N= 5.003435836190D+02 E-N=-2.336217638602D+03 KE= 5.634301756729D+02 Symmetry A' KE= 4.491017722358D+02 Symmetry A" KE= 1.143284034370D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -24.729640 37.082037 2 O -24.722581 37.083341 3 O -24.722580 37.082567 4 O -10.436751 15.900191 5 O -10.247252 15.881637 6 O -10.241733 15.882060 7 O -10.223858 15.876888 8 O -10.223252 15.885756 9 O -10.220888 15.874326 10 O -10.215039 15.882238 11 O -1.303015 3.275149 12 O -1.217771 3.827585 13 O -1.212714 3.831393 14 O -0.892049 1.561734 15 O -0.797818 1.786022 16 O -0.761618 1.745112 17 O -0.708319 2.386619 18 O -0.636487 2.177770 19 O -0.610268 1.757616 20 O -0.580735 2.804824 21 O -0.576864 2.550351 22 O -0.563552 1.795589 23 O -0.513690 1.243961 24 O -0.477561 1.653392 25 O -0.457410 3.104210 26 O -0.454389 3.039770 27 O -0.431178 1.914049 28 O -0.423497 2.951833 29 O -0.418478 2.975488 30 O -0.411760 1.663809 31 O -0.398201 3.531813 32 O -0.394585 1.416862 33 O -0.385617 2.428168 34 O -0.281918 1.261399 35 O -0.280022 1.420228 36 O -0.278023 1.179302 37 V -0.090570 1.582247 38 V -0.046609 1.541428 39 V -0.002831 1.407087 40 V 0.096448 1.017721 41 V 0.134069 2.074736 42 V 0.135939 2.390724 43 V 0.141842 1.322537 44 V 0.175311 1.638845 45 V 0.215190 4.082492 46 V 0.228143 2.859910 47 V 0.242286 2.533605 48 V 0.261560 1.568638 49 V 0.295560 1.864609 50 V 0.349781 1.998169 51 V 0.384177 1.832437 52 V 0.419331 2.045737 53 V 0.462003 2.143887 54 V 0.477775 1.939988 55 V 0.483384 2.056678 56 V 0.495680 2.116258 57 V 0.519899 2.075053 58 V 0.531941 2.079351 59 V 0.566787 2.086257 60 V 0.571863 1.979115 61 V 0.577862 1.902139 62 V 0.597190 2.230341 63 V 0.614761 2.134497 64 V 0.618666 2.376680 65 V 0.650287 2.220205 66 V 0.667391 2.180213 67 V 0.680663 2.599392 68 V 0.699375 2.282496 69 V 0.730462 2.553251 70 V 0.762472 2.251077 71 V 0.806445 2.259026 72 V 0.821136 2.829348 73 V 0.825068 2.503439 74 V 0.869718 2.555061 75 V 0.899065 2.568057 76 V 0.933094 2.417626 77 V 0.958232 2.749800 78 V 1.031662 2.679279 79 V 1.067206 3.740207 80 V 1.084747 2.854777 81 V 1.094248 3.315370 82 V 1.106474 2.682421 83 V 1.124983 2.689245 84 V 1.145880 3.107429 85 V 1.210090 3.029696 86 V 1.230772 2.462886 87 V 1.277299 2.929357 88 V 1.308352 2.719577 89 V 1.324028 4.399276 90 V 1.338374 3.724360 91 V 1.376435 3.321324 92 V 1.381724 3.661425 93 V 1.391230 3.210774 94 V 1.404348 2.666303 95 V 1.415159 3.619823 96 V 1.449088 2.674172 97 V 1.489683 2.737450 98 V 1.520947 3.192119 99 V 1.534823 2.745718 100 V 1.601661 3.092965 101 V 1.619925 3.407260 102 V 1.663648 2.849698 103 V 1.687292 2.994264 104 V 1.730838 3.001522 105 V 1.758371 3.242062 106 V 1.777605 3.325724 107 V 1.803372 3.230507 108 V 1.829014 2.857081 109 V 1.856720 2.891311 110 V 1.873997 3.196677 111 V 1.914278 3.406084 112 V 1.972334 3.259263 113 V 1.986155 3.789705 114 V 1.996305 3.559124 115 V 2.005066 3.561090 116 V 2.030890 3.596106 117 V 2.034106 4.184770 118 V 2.065234 3.470581 119 V 2.084155 3.424713 120 V 2.103329 3.671985 121 V 2.124510 3.346863 122 V 2.126115 3.731339 123 V 2.146662 3.828045 124 V 2.211272 3.501194 125 V 2.217281 3.626326 126 V 2.276406 3.593415 127 V 2.307300 4.118577 128 V 2.361090 3.706071 129 V 2.377085 3.828155 130 V 2.464397 4.010011 131 V 2.484190 4.249006 132 V 2.499873 4.177490 133 V 2.600071 4.188692 134 V 2.654280 4.322255 135 V 2.706409 4.081131 136 V 2.711754 4.529413 137 V 2.766253 4.188691 138 V 2.784329 4.662743 139 V 2.809975 4.885106 140 V 2.891933 4.720461 141 V 2.908646 4.778964 142 V 3.023745 6.171980 143 V 3.030344 5.514807 144 V 3.080225 5.699074 145 V 3.162112 5.217201 146 V 3.392040 5.426665 147 V 4.049292 10.165890 148 V 4.072145 10.215772 149 V 4.097407 10.146506 150 V 4.253119 10.241667 151 V 4.312553 10.197137 152 V 4.322507 12.008436 153 V 4.461077 10.130106 154 V 4.622585 11.513672 155 V 4.760583 11.500022 156 V 5.535709 14.681914 Total kinetic energy from orbitals= 5.634301756729D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/574856/Gau-28317.EIn" output file "/scratch/webmo-13362/574856/Gau-28317.EOu" message file "/scratch/webmo-13362/574856/Gau-28317.EMs" fchk file "/scratch/webmo-13362/574856/Gau-28317.EFC" mat. el file "/scratch/webmo-13362/574856/Gau-28317.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/574856/Gau-28317.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 46 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 46 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 46 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 122 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 122 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 122 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 138 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 13 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 26 to matrix element file. Write BOND TYPES from file 0 offset 0 length 26 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 13 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 13 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 13 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 13 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 13 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 52 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 13 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 13 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 13 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 13 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 13 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 13 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 13 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 39 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 39 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 12246 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 12246 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 12246 length 12246 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 12246 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 24336 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 36738 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 156 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 24336 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 12246 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 12246 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 12246 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 12246 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C7H3F3 2-trifluoromethylbenzene 2 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.43670 2 C 1 s Val( 2s) 0.79191 -0.21093 3 C 1 s Ryd( 3s) 0.00461 1.66837 4 C 1 s Ryd( 4s) 0.00033 3.75126 5 C 1 px Val( 2p) 0.56792 -0.08044 6 C 1 px Ryd( 3p) 0.01741 0.73097 7 C 1 py Val( 2p) 0.86109 -0.09913 8 C 1 py Ryd( 3p) 0.01235 0.63767 9 C 1 pz Val( 2p) 0.57925 -0.07931 10 C 1 pz Ryd( 3p) 0.01510 0.66167 11 C 1 dxy Ryd( 3d) 0.00225 2.21910 12 C 1 dxz Ryd( 3d) 0.00352 2.24143 13 C 1 dyz Ryd( 3d) 0.00285 2.17909 14 C 1 dx2y2 Ryd( 3d) 0.00320 2.29710 15 C 1 dz2 Ryd( 3d) 0.00349 2.27681 16 C 2 s Cor( 1s) 2.00000 -10.24722 17 C 2 s Val( 2s) 0.93792 -0.12698 18 C 2 s Ryd( 3s) 0.00150 0.98628 19 C 2 s Ryd( 4s) 0.00010 4.29429 20 C 2 px Val( 2p) 1.07808 -0.05786 21 C 2 px Ryd( 3p) 0.00565 0.94083 22 C 2 py Val( 2p) 1.09900 -0.08759 23 C 2 py Ryd( 3p) 0.00408 1.20450 24 C 2 pz Val( 2p) 1.07423 -0.14140 25 C 2 pz Ryd( 3p) 0.00206 0.69521 26 C 2 dxy Ryd( 3d) 0.00083 2.49773 27 C 2 dxz Ryd( 3d) 0.00062 1.90385 28 C 2 dyz Ryd( 3d) 0.00053 1.92333 29 C 2 dx2y2 Ryd( 3d) 0.00159 2.39028 30 C 2 dz2 Ryd( 3d) 0.00069 2.26896 31 C 3 s Cor( 1s) 2.00000 -10.22369 32 C 3 s Val( 2s) 0.97367 -0.12330 33 C 3 s Ryd( 3s) 0.00083 1.07488 34 C 3 s Ryd( 4s) 0.00007 4.16132 35 C 3 px Val( 2p) 1.16888 -0.06458 36 C 3 px Ryd( 3p) 0.00461 1.05575 37 C 3 py Val( 2p) 1.07278 -0.03144 38 C 3 py Ryd( 3p) 0.00432 0.78448 39 C 3 pz Val( 2p) 0.98293 -0.12862 40 C 3 pz Ryd( 3p) 0.00056 0.60716 41 C 3 dxy Ryd( 3d) 0.00091 2.33744 42 C 3 dxz Ryd( 3d) 0.00037 1.80362 43 C 3 dyz Ryd( 3d) 0.00053 1.89384 44 C 3 dx2y2 Ryd( 3d) 0.00088 2.36855 45 C 3 dz2 Ryd( 3d) 0.00074 2.21875 46 C 4 s Cor( 1s) 2.00000 -10.22337 47 C 4 s Val( 2s) 0.98225 -0.13417 48 C 4 s Ryd( 3s) 0.00085 1.02158 49 C 4 s Ryd( 4s) 0.00008 4.17869 50 C 4 px Val( 2p) 1.12208 -0.05507 51 C 4 px Ryd( 3p) 0.00441 0.94895 52 C 4 py Val( 2p) 1.10553 -0.03974 53 C 4 py Ryd( 3p) 0.00381 0.82117 54 C 4 pz Val( 2p) 1.00486 -0.12981 55 C 4 pz Ryd( 3p) 0.00054 0.60127 56 C 4 dxy Ryd( 3d) 0.00105 2.32334 57 C 4 dxz Ryd( 3d) 0.00044 1.80993 58 C 4 dyz Ryd( 3d) 0.00043 1.86314 59 C 4 dx2y2 Ryd( 3d) 0.00080 2.33407 60 C 4 dz2 Ryd( 3d) 0.00076 2.19329 61 C 5 s Cor( 1s) 2.00000 -10.24170 62 C 5 s Val( 2s) 0.99969 -0.14057 63 C 5 s Ryd( 3s) 0.00082 1.06658 64 C 5 s Ryd( 4s) 0.00005 4.11490 65 C 5 px Val( 2p) 1.02993 -0.04502 66 C 5 px Ryd( 3p) 0.00507 0.61583 67 C 5 py Val( 2p) 1.21526 -0.07677 68 C 5 py Ryd( 3p) 0.00432 1.03434 69 C 5 pz Val( 2p) 1.00766 -0.13780 70 C 5 pz Ryd( 3p) 0.00070 0.59034 71 C 5 dxy Ryd( 3d) 0.00093 2.37078 72 C 5 dxz Ryd( 3d) 0.00050 1.89063 73 C 5 dyz Ryd( 3d) 0.00056 1.80733 74 C 5 dx2y2 Ryd( 3d) 0.00132 2.29268 75 C 5 dz2 Ryd( 3d) 0.00075 2.22651 76 C 6 s Cor( 1s) 2.00000 -10.22073 77 C 6 s Val( 2s) 0.95418 -0.07751 78 C 6 s Ryd( 3s) 0.00188 1.19881 79 C 6 s Ryd( 4s) 0.00005 4.04723 80 C 6 px Val( 2p) 0.90429 -0.07046 81 C 6 px Ryd( 3p) 0.00435 0.63207 82 C 6 py Val( 2p) 1.09311 0.02643 83 C 6 py Ryd( 3p) 0.00361 0.76018 84 C 6 pz Val( 2p) 0.97292 -0.10036 85 C 6 pz Ryd( 3p) 0.00041 0.61693 86 C 6 dxy Ryd( 3d) 0.00126 2.39210 87 C 6 dxz Ryd( 3d) 0.00056 1.80168 88 C 6 dyz Ryd( 3d) 0.00077 2.02408 89 C 6 dx2y2 Ryd( 3d) 0.00086 2.40548 90 C 6 dz2 Ryd( 3d) 0.00061 2.18826 91 C 7 s Cor( 1s) 2.00000 -10.21514 92 C 7 s Val( 2s) 0.95332 -0.06521 93 C 7 s Ryd( 3s) 0.00218 1.24722 94 C 7 s Ryd( 4s) 0.00003 4.07631 95 C 7 px Val( 2p) 0.95883 -0.03953 96 C 7 px Ryd( 3p) 0.00468 0.65083 97 C 7 py Val( 2p) 1.11221 -0.00347 98 C 7 py Ryd( 3p) 0.00445 0.75407 99 C 7 pz Val( 2p) 0.92947 -0.09330 100 C 7 pz Ryd( 3p) 0.00055 0.62600 101 C 7 dxy Ryd( 3d) 0.00133 2.32211 102 C 7 dxz Ryd( 3d) 0.00058 1.86654 103 C 7 dyz Ryd( 3d) 0.00081 1.98441 104 C 7 dx2y2 Ryd( 3d) 0.00090 2.49055 105 C 7 dz2 Ryd( 3d) 0.00069 2.20591 106 H 8 s Val( 1s) 0.74294 0.09226 107 H 8 s Ryd( 2s) 0.00091 0.54258 108 H 9 s Val( 1s) 0.74507 0.09143 109 H 9 s Ryd( 2s) 0.00069 0.55904 110 H 10 s Val( 1s) 0.73547 0.09767 111 H 10 s Ryd( 2s) 0.00123 0.57773 112 F 11 s Cor( 1s) 2.00000 -24.72961 113 F 11 s Val( 2s) 1.84527 -1.05851 114 F 11 s Ryd( 3s) 0.00040 2.53786 115 F 11 s Ryd( 4s) 0.00004 3.70689 116 F 11 px Val( 2p) 1.65592 -0.44078 117 F 11 px Ryd( 3p) 0.00010 1.95254 118 F 11 py Val( 2p) 1.92524 -0.42777 119 F 11 py Ryd( 3p) 0.00031 1.51094 120 F 11 pz Val( 2p) 1.93153 -0.42543 121 F 11 pz Ryd( 3p) 0.00016 1.41573 122 F 11 dxy Ryd( 3d) 0.00199 2.12245 123 F 11 dxz Ryd( 3d) 0.00187 1.99310 124 F 11 dyz Ryd( 3d) 0.00027 1.85707 125 F 11 dx2y2 Ryd( 3d) 0.00233 2.26860 126 F 11 dz2 Ryd( 3d) 0.00084 2.03617 127 F 12 s Cor( 1s) 2.00000 -24.72256 128 F 12 s Val( 2s) 1.84663 -1.05172 129 F 12 s Ryd( 3s) 0.00046 2.45289 130 F 12 s Ryd( 4s) 0.00003 3.52114 131 F 12 px Val( 2p) 1.87539 -0.42154 132 F 12 px Ryd( 3p) 0.00014 1.53328 133 F 12 py Val( 2p) 1.88874 -0.42195 134 F 12 py Ryd( 3p) 0.00036 1.50907 135 F 12 pz Val( 2p) 1.74012 -0.42945 136 F 12 pz Ryd( 3p) 0.00011 1.74913 137 F 12 dxy Ryd( 3d) 0.00084 1.96448 138 F 12 dxz Ryd( 3d) 0.00192 2.16210 139 F 12 dyz Ryd( 3d) 0.00181 2.15332 140 F 12 dx2y2 Ryd( 3d) 0.00077 1.92015 141 F 12 dz2 Ryd( 3d) 0.00213 2.12602 142 F 13 s Cor( 1s) 2.00000 -24.72256 143 F 13 s Val( 2s) 1.84663 -1.05172 144 F 13 s Ryd( 3s) 0.00046 2.45289 145 F 13 s Ryd( 4s) 0.00003 3.52114 146 F 13 px Val( 2p) 1.87539 -0.42154 147 F 13 px Ryd( 3p) 0.00014 1.53328 148 F 13 py Val( 2p) 1.88874 -0.42195 149 F 13 py Ryd( 3p) 0.00036 1.50907 150 F 13 pz Val( 2p) 1.74012 -0.42945 151 F 13 pz Ryd( 3p) 0.00011 1.74913 152 F 13 dxy Ryd( 3d) 0.00084 1.96448 153 F 13 dxz Ryd( 3d) 0.00192 2.16210 154 F 13 dyz Ryd( 3d) 0.00181 2.15332 155 F 13 dx2y2 Ryd( 3d) 0.00077 1.92015 156 F 13 dz2 Ryd( 3d) 0.00213 2.12602 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 1.13472 1.99999 2.80017 0.06511 4.86528 C 2 -0.20688 2.00000 4.18924 0.01764 6.20688 C 3 -0.21205 2.00000 4.19826 0.01379 6.21205 C 4 -0.22790 2.00000 4.21473 0.01317 6.22790 C 5 -0.26756 2.00000 4.25255 0.01502 6.26756 C 6 0.06116 2.00000 3.92450 0.01435 5.93884 C 7 0.02998 2.00000 3.95382 0.01620 5.97002 H 8 0.25614 0.00000 0.74294 0.00091 0.74386 H 9 0.25423 0.00000 0.74507 0.00069 0.74577 H 10 0.26331 0.00000 0.73547 0.00123 0.73669 F 11 -0.36626 2.00000 7.35796 0.00830 9.36626 F 12 -0.35945 2.00000 7.35088 0.00857 9.35945 F 13 -0.35945 2.00000 7.35088 0.00857 9.35945 ==================================================================== * Total * 0.00000 19.99997 51.81647 0.18356 72.00000 Natural Population --------------------------------------------------------- Core 19.99997 ( 99.9999% of 20) Valence 51.81647 ( 99.6471% of 52) Natural Minimal Basis 71.81644 ( 99.7451% of 72) Natural Rydberg Basis 0.18356 ( 0.2549% of 72) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.79)2p( 2.01)3p( 0.04)3d( 0.02) C 2 [core]2s( 0.94)2p( 3.25)3p( 0.01) C 3 [core]2s( 0.97)2p( 3.22)3p( 0.01) C 4 [core]2s( 0.98)2p( 3.23)3p( 0.01) C 5 [core]2s( 1.00)2p( 3.25)3p( 0.01) C 6 [core]2s( 0.95)2p( 2.97)3p( 0.01) C 7 [core]2s( 0.95)2p( 3.00)3p( 0.01) H 8 1s( 0.74) H 9 1s( 0.75) H 10 1s( 0.74) F 11 [core]2s( 1.85)2p( 5.51)3d( 0.01) F 12 [core]2s( 1.85)2p( 5.50)3d( 0.01) F 13 [core]2s( 1.85)2p( 5.50)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 68.36701 3.63299 10 14 0 12 3 6 2 2 1.70 68.99440 3.00560 10 15 0 11 2 6 3 2 1.69 69.64597 2.35403 10 16 0 10 1 6 4 2 1.67 70.34418 1.65582 10 17 0 9 0 6 5 2 1.65 70.34418 1.65582 10 17 0 9 0 6 6 2 1.61 70.34418 1.65582 10 17 0 9 0 6 7 2 1.60 70.34418 1.65582 10 17 0 9 0 6 8 2 1.67 70.34418 1.65582 10 17 0 9 0 6 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 19.99997 (100.000% of 20) Valence Lewis 50.34421 ( 96.816% of 52) ================== ============================= Total Lewis 70.34418 ( 97.700% of 72) ----------------------------------------------------- Valence non-Lewis 1.52537 ( 2.119% of 72) Rydberg non-Lewis 0.13045 ( 0.181% of 72) ================== ============================= Total non-Lewis 1.65582 ( 2.300% of 72) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) F 11 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) F 12 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1) F 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 11. (1.98762) LP ( 1) F 11 s( 71.11%)p 0.41( 28.88%)d 0.00( 0.01%) 0.0000 0.8433 0.0008 0.0015 0.5111 -0.0020 -0.1660 0.0008 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0074 0.0051 12. (1.94849) LP ( 2) F 11 s( 0.05%)p99.99( 99.86%)d 2.04( 0.09%) 0.0000 0.0214 -0.0022 -0.0012 0.2767 0.0005 0.9602 0.0010 0.0000 0.0000 -0.0255 0.0000 0.0000 -0.0171 0.0006 13. (1.93350) LP ( 3) F 11 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0006 0.0000 -0.0301 0.0107 0.0000 0.0000 14. (1.98787) LP ( 1) F 12 s( 71.44%)p 0.40( 28.55%)d 0.00( 0.01%) 0.0000 0.8452 0.0003 0.0012 -0.2253 0.0010 -0.1946 0.0014 0.4437 -0.0019 -0.0028 0.0064 0.0055 -0.0004 -0.0056 15. (1.94679) LP ( 2) F 12 s( 0.08%)p99.99( 99.83%)d 1.30( 0.10%) 0.0000 0.0275 -0.0010 -0.0006 0.2400 0.0008 -0.9119 -0.0008 -0.3304 -0.0001 -0.0088 -0.0117 0.0180 0.0148 0.0150 16. (1.93011) LP ( 3) F 12 s( 0.01%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0091 -0.0003 -0.0006 -0.8727 -0.0002 -0.0541 0.0000 -0.4841 -0.0001 -0.0138 0.0159 -0.0059 -0.0108 0.0215 17. (1.98787) LP ( 1) F 13 s( 71.44%)p 0.40( 28.55%)d 0.00( 0.01%) 0.0000 0.8452 0.0003 0.0012 -0.2253 0.0010 -0.1946 0.0014 -0.4437 0.0019 -0.0028 -0.0064 -0.0055 -0.0004 -0.0056 18. (1.94679) LP ( 2) F 13 s( 0.08%)p99.99( 99.83%)d 1.30( 0.10%) 0.0000 0.0275 -0.0010 -0.0006 0.2400 0.0008 -0.9119 -0.0008 0.3304 0.0001 -0.0088 0.0117 -0.0180 0.0148 0.0150 19. (1.93011) LP ( 3) F 13 s( 0.01%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0091 -0.0003 -0.0006 -0.8727 -0.0002 -0.0541 0.0000 0.4841 0.0001 -0.0138 -0.0159 0.0059 -0.0108 0.0215 20. (1.98993) BD ( 1) C 1- C 2 ( 47.52%) 0.6893* C 1 s( 36.03%)p 1.77( 63.88%)d 0.00( 0.08%) 0.0000 0.5999 0.0175 -0.0096 -0.0868 -0.0009 0.7946 -0.0013 0.0000 0.0000 -0.0058 0.0000 0.0000 -0.0243 -0.0141 ( 52.48%) 0.7244* C 2 s( 30.00%)p 2.33( 69.93%)d 0.00( 0.08%) 0.0000 0.5477 0.0033 0.0015 0.1120 -0.0068 -0.8285 0.0159 0.0000 0.0000 -0.0046 0.0000 0.0000 -0.0225 -0.0155 21. (1.99356) BD ( 1) C 1- F 11 ( 26.34%) 0.5132* C 1 s( 21.20%)p 3.70( 78.47%)d 0.02( 0.33%) 0.0000 0.4603 -0.0091 0.0063 0.8476 0.0354 -0.2541 -0.0224 0.0000 0.0000 -0.0256 0.0000 0.0000 0.0419 -0.0301 ( 73.66%) 0.8583* F 11 s( 28.83%)p 2.46( 70.98%)d 0.01( 0.19%) 0.0000 0.5369 0.0002 -0.0032 -0.8127 0.0000 0.2223 0.0015 0.0000 0.0000 -0.0193 0.0000 0.0000 0.0328 -0.0216 22. (1.99283) BD ( 1) C 1- F 12 ( 26.52%) 0.5149* C 1 s( 21.36%)p 3.67( 78.32%)d 0.02( 0.32%) 0.0000 0.4620 -0.0095 0.0067 -0.3660 -0.0132 -0.3881 -0.0274 0.7047 0.0335 0.0165 -0.0341 -0.0335 -0.0017 0.0257 ( 73.48%) 0.8572* F 12 s( 28.46%)p 2.51( 71.35%)d 0.01( 0.19%) 0.0000 0.5335 -0.0025 -0.0025 0.3589 -0.0008 0.3558 0.0010 -0.6768 0.0007 0.0135 -0.0260 -0.0256 0.0007 0.0208 23. (1.99283) BD ( 1) C 1- F 13 ( 26.52%) 0.5149* C 1 s( 21.36%)p 3.67( 78.32%)d 0.02( 0.32%) 0.0000 0.4620 -0.0095 0.0067 -0.3660 -0.0132 -0.3881 -0.0274 -0.7047 -0.0335 0.0165 0.0341 0.0335 -0.0017 0.0257 ( 73.48%) 0.8572* F 13 s( 28.46%)p 2.51( 71.35%)d 0.01( 0.19%) 0.0000 0.5335 -0.0025 -0.0025 0.3589 -0.0008 0.3558 0.0010 0.6768 -0.0007 0.0135 0.0260 0.0256 0.0007 0.0208 24. (1.96166) BD ( 1) C 2- C 3 ( 51.34%) 0.7165* C 2 s( 37.81%)p 1.64( 62.15%)d 0.00( 0.05%) 0.0000 0.6149 -0.0018 -0.0009 0.6175 0.0162 0.4897 -0.0070 0.0000 0.0000 0.0157 0.0000 0.0000 0.0041 -0.0143 ( 48.66%) 0.6976* C 3 s( 34.68%)p 1.88( 65.26%)d 0.00( 0.06%) 0.0000 0.5888 -0.0061 -0.0028 -0.6076 0.0050 -0.5320 -0.0188 0.0000 0.0000 0.0192 0.0000 0.0000 0.0038 -0.0156 25. (1.70176) BD ( 2) C 2- C 3 ( 53.39%) 0.7307* C 2 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 0.9999 -0.0009 0.0000 0.0089 0.0137 0.0000 0.0000 ( 46.61%) 0.6827* C 3 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 -0.0044 0.0000 -0.0205 -0.0048 0.0000 0.0000 26. (1.97325) BD ( 1) C 2- C 7 ( 51.02%) 0.7143* C 2 s( 32.13%)p 2.11( 67.81%)d 0.00( 0.06%) 0.0000 0.5668 -0.0004 0.0007 -0.7779 -0.0142 0.2692 -0.0184 0.0000 0.0000 -0.0097 0.0000 0.0000 0.0179 -0.0139 ( 48.98%) 0.6998* C 7 s( 49.01%)p 1.04( 50.91%)d 0.00( 0.07%) 0.0000 0.7001 0.0004 -0.0011 0.4743 0.0040 -0.5330 -0.0047 0.0000 0.0000 -0.0185 0.0000 0.0000 0.0121 -0.0153 27. (1.98308) BD ( 1) C 3- C 4 ( 50.24%) 0.7088* C 3 s( 36.24%)p 1.76( 63.70%)d 0.00( 0.06%) 0.0000 0.6019 -0.0112 -0.0011 -0.1085 0.0286 0.7899 0.0188 0.0000 0.0000 -0.0078 0.0000 0.0000 -0.0178 -0.0157 ( 49.76%) 0.7054* C 4 s( 36.09%)p 1.77( 63.84%)d 0.00( 0.07%) 0.0000 0.6007 -0.0086 -0.0019 0.1128 0.0323 -0.7903 -0.0111 0.0000 0.0000 -0.0035 0.0000 0.0000 -0.0197 -0.0159 28. (1.97322) BD ( 1) C 3- H 10 ( 63.11%) 0.7944* C 3 s( 29.02%)p 2.44( 70.91%)d 0.00( 0.07%) 0.0000 0.5385 0.0122 0.0035 0.7859 -0.0103 -0.3021 0.0086 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0160 -0.0160 ( 36.89%) 0.6074* H 10 s(100.00%) 1.0000 0.0023 29. (1.95821) BD ( 1) C 4- C 5 ( 49.69%) 0.7049* C 4 s( 34.98%)p 1.86( 64.95%)d 0.00( 0.06%) 0.0000 0.5914 -0.0080 -0.0021 -0.7275 -0.0035 0.3453 0.0323 0.0000 0.0000 -0.0140 0.0000 0.0000 0.0137 -0.0158 ( 50.31%) 0.7093* C 5 s( 36.52%)p 1.74( 63.41%)d 0.00( 0.06%) 0.0000 0.6043 -0.0059 -0.0017 0.7343 0.0267 -0.3060 0.0246 0.0000 0.0000 -0.0161 0.0000 0.0000 0.0097 -0.0169 30. (1.69179) BD ( 2) C 4- C 5 ( 49.89%) 0.7063* C 4 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 0.9997 -0.0127 0.0000 -0.0206 -0.0025 0.0000 0.0000 ( 50.11%) 0.7079* C 5 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 -0.0141 0.0000 0.0129 -0.0210 0.0000 0.0000 31. (1.97377) BD ( 1) C 4- H 9 ( 62.60%) 0.7912* C 4 s( 28.86%)p 2.46( 71.07%)d 0.00( 0.08%) 0.0000 0.5370 0.0118 0.0036 0.6755 -0.0113 0.5042 -0.0085 0.0000 0.0000 0.0215 0.0000 0.0000 0.0063 -0.0159 ( 37.40%) 0.6115* H 9 s(100.00%) 1.0000 0.0014 32. (1.98303) BD ( 1) C 5- C 6 ( 49.59%) 0.7042* C 5 s( 31.89%)p 2.13( 68.03%)d 0.00( 0.08%) 0.0000 0.5647 -0.0072 -0.0007 -0.6660 -0.0393 -0.4845 0.0232 0.0000 0.0000 0.0222 0.0000 0.0000 0.0041 -0.0157 ( 50.41%) 0.7100* C 6 s( 49.46%)p 1.02( 50.47%)d 0.00( 0.07%) 0.0000 0.7033 0.0003 -0.0006 0.2928 0.0025 0.6471 0.0153 0.0000 0.0000 0.0220 0.0000 0.0000 -0.0015 -0.0147 33. (1.98796) BD ( 1) C 5- H 8 ( 63.25%) 0.7953* C 5 s( 31.49%)p 2.17( 68.44%)d 0.00( 0.07%) 0.0000 0.5610 0.0115 0.0017 -0.1202 -0.0020 0.8184 -0.0147 0.0000 0.0000 -0.0068 0.0000 0.0000 -0.0209 -0.0143 ( 36.75%) 0.6062* H 8 s(100.00%) 1.0000 0.0032 34. (1.99008) BD ( 1) C 6- C 7 ( 50.15%) 0.7082* C 6 s( 50.37%)p 0.98( 49.54%)d 0.00( 0.09%) 0.0000 0.7097 -0.0069 0.0004 -0.2591 -0.0138 -0.6539 -0.0214 0.0000 0.0000 0.0011 0.0000 0.0000 -0.0257 -0.0142 ( 49.85%) 0.7060* C 7 s( 50.39%)p 0.98( 49.51%)d 0.00( 0.09%) 0.0000 0.7098 -0.0121 0.0008 -0.3912 -0.0237 0.5840 0.0204 0.0000 0.0000 -0.0110 0.0000 0.0000 -0.0238 -0.0151 35. (1.92635) BD ( 2) C 6- C 7 ( 47.12%) 0.6864* C 6 s( 0.24%)p99.99( 99.66%)d 0.42( 0.10%) 0.0000 0.0243 0.0421 0.0009 -0.9185 0.0430 0.3880 0.0256 0.0000 0.0000 0.0264 0.0000 0.0000 -0.0035 0.0168 ( 52.88%) 0.7272* C 7 s( 0.66%)p99.99( 99.23%)d 0.16( 0.11%) 0.0000 0.0693 0.0428 0.0006 -0.7874 0.0407 -0.6087 -0.0063 0.0000 0.0000 -0.0268 0.0000 0.0000 0.0069 0.0179 36. (1.67175) BD ( 3) C 6- C 7 ( 51.50%) 0.7177* 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 -0.0038 0.0000 0.0180 -0.0217 0.0000 0.0000 ( 48.50%) 0.6964* C 7 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0044 0.0000 0.0142 0.0287 0.0000 0.0000 ---------------- non-Lewis ---------------------------------------------------- 37. (0.07120) BD*( 1) C 1- C 2 ( 52.48%) 0.7244* C 1 s( 36.03%)p 1.77( 63.88%)d 0.00( 0.08%) 0.0000 0.5999 0.0175 -0.0096 -0.0868 -0.0009 0.7946 -0.0013 0.0000 0.0000 -0.0058 0.0000 0.0000 -0.0243 -0.0141 ( 47.52%) -0.6893* C 2 s( 30.00%)p 2.33( 69.93%)d 0.00( 0.08%) 0.0000 0.5477 0.0033 0.0015 0.1120 -0.0068 -0.8285 0.0159 0.0000 0.0000 -0.0046 0.0000 0.0000 -0.0225 -0.0155 38. (0.10179) BD*( 1) C 1- F 11 ( 73.66%) 0.8583* C 1 s( 21.20%)p 3.70( 78.47%)d 0.02( 0.33%) 0.0000 0.4603 -0.0091 0.0063 0.8476 0.0354 -0.2541 -0.0224 0.0000 0.0000 -0.0256 0.0000 0.0000 0.0419 -0.0301 ( 26.34%) -0.5132* F 11 s( 28.83%)p 2.46( 70.98%)d 0.01( 0.19%) 0.0000 0.5369 0.0002 -0.0032 -0.8127 0.0000 0.2223 0.0015 0.0000 0.0000 -0.0193 0.0000 0.0000 0.0328 -0.0216 39. (0.10885) BD*( 1) C 1- F 12 ( 73.48%) 0.8572* C 1 s( 21.36%)p 3.67( 78.32%)d 0.02( 0.32%) 0.0000 0.4620 -0.0095 0.0067 -0.3660 -0.0132 -0.3881 -0.0274 0.7047 0.0335 0.0165 -0.0341 -0.0335 -0.0017 0.0257 ( 26.52%) -0.5149* F 12 s( 28.46%)p 2.51( 71.35%)d 0.01( 0.19%) 0.0000 0.5335 -0.0025 -0.0025 0.3589 -0.0008 0.3558 0.0010 -0.6768 0.0007 0.0135 -0.0260 -0.0256 0.0007 0.0208 40. (0.10885) BD*( 1) C 1- F 13 ( 73.48%) 0.8572* C 1 s( 21.36%)p 3.67( 78.32%)d 0.02( 0.32%) 0.0000 0.4620 -0.0095 0.0067 -0.3660 -0.0132 -0.3881 -0.0274 -0.7047 -0.0335 0.0165 0.0341 0.0335 -0.0017 0.0257 ( 26.52%) -0.5149* F 13 s( 28.46%)p 2.51( 71.35%)d 0.01( 0.19%) 0.0000 0.5335 -0.0025 -0.0025 0.3589 -0.0008 0.3558 0.0010 0.6768 -0.0007 0.0135 0.0260 0.0256 0.0007 0.0208 41. (0.02525) BD*( 1) C 2- C 3 ( 48.66%) 0.6976* C 2 s( 37.81%)p 1.64( 62.15%)d 0.00( 0.05%) 0.0000 0.6149 -0.0018 -0.0009 0.6175 0.0162 0.4897 -0.0070 0.0000 0.0000 0.0157 0.0000 0.0000 0.0041 -0.0143 ( 51.34%) -0.7165* C 3 s( 34.68%)p 1.88( 65.26%)d 0.00( 0.06%) 0.0000 0.5888 -0.0061 -0.0028 -0.6076 0.0050 -0.5320 -0.0188 0.0000 0.0000 0.0192 0.0000 0.0000 0.0038 -0.0156 42. (0.35564) BD*( 2) C 2- C 3 ( 46.61%) 0.6827* C 2 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 -0.9999 0.0009 0.0000 -0.0089 -0.0137 0.0000 0.0000 ( 53.39%) -0.7307* C 3 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 0.0044 0.0000 0.0205 0.0048 0.0000 0.0000 43. (0.02681) BD*( 1) C 2- C 7 ( 48.98%) 0.6998* C 2 s( 32.13%)p 2.11( 67.81%)d 0.00( 0.06%) 0.0000 -0.5668 0.0004 -0.0007 0.7779 0.0142 -0.2692 0.0184 0.0000 0.0000 0.0097 0.0000 0.0000 -0.0179 0.0139 ( 51.02%) -0.7143* C 7 s( 49.01%)p 1.04( 50.91%)d 0.00( 0.07%) 0.0000 -0.7001 -0.0004 0.0011 -0.4743 -0.0040 0.5330 0.0047 0.0000 0.0000 0.0185 0.0000 0.0000 -0.0121 0.0153 44. (0.01160) BD*( 1) C 3- C 4 ( 49.76%) 0.7054* C 3 s( 36.24%)p 1.76( 63.70%)d 0.00( 0.06%) 0.0000 -0.6019 0.0112 0.0011 0.1085 -0.0286 -0.7899 -0.0188 0.0000 0.0000 0.0078 0.0000 0.0000 0.0178 0.0157 ( 50.24%) -0.7088* C 4 s( 36.09%)p 1.77( 63.84%)d 0.00( 0.07%) 0.0000 -0.6007 0.0086 0.0019 -0.1128 -0.0323 0.7903 0.0111 0.0000 0.0000 0.0035 0.0000 0.0000 0.0197 0.0159 45. (0.01190) BD*( 1) C 3- H 10 ( 36.89%) 0.6074* C 3 s( 29.02%)p 2.44( 70.91%)d 0.00( 0.07%) 0.0000 -0.5385 -0.0122 -0.0035 -0.7859 0.0103 0.3021 -0.0086 0.0000 0.0000 0.0152 0.0000 0.0000 -0.0160 0.0160 ( 63.11%) -0.7944* H 10 s(100.00%) -1.0000 -0.0023 46. (0.01798) BD*( 1) C 4- C 5 ( 50.31%) 0.7093* C 4 s( 34.98%)p 1.86( 64.95%)d 0.00( 0.06%) 0.0000 -0.5914 0.0080 0.0021 0.7275 0.0035 -0.3453 -0.0323 0.0000 0.0000 0.0140 0.0000 0.0000 -0.0137 0.0158 ( 49.69%) -0.7049* C 5 s( 36.52%)p 1.74( 63.41%)d 0.00( 0.06%) 0.0000 -0.6043 0.0059 0.0017 -0.7343 -0.0267 0.3060 -0.0246 0.0000 0.0000 0.0161 0.0000 0.0000 -0.0097 0.0169 47. (0.32178) BD*( 2) C 4- C 5 ( 50.11%) 0.7079* C 4 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 0.9997 -0.0127 0.0000 -0.0206 -0.0025 0.0000 0.0000 ( 49.89%) -0.7063* C 5 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 -0.0141 0.0000 0.0129 -0.0210 0.0000 0.0000 48. (0.01103) BD*( 1) C 4- H 9 ( 37.40%) 0.6115* C 4 s( 28.86%)p 2.46( 71.07%)d 0.00( 0.08%) 0.0000 -0.5370 -0.0118 -0.0036 -0.6755 0.0113 -0.5042 0.0085 0.0000 0.0000 -0.0215 0.0000 0.0000 -0.0063 0.0159 ( 62.60%) -0.7912* H 9 s(100.00%) -1.0000 -0.0014 49. (0.01652) BD*( 1) C 5- C 6 ( 50.41%) 0.7100* C 5 s( 31.89%)p 2.13( 68.03%)d 0.00( 0.08%) 0.0000 -0.5647 0.0072 0.0007 0.6660 0.0393 0.4845 -0.0232 0.0000 0.0000 -0.0222 0.0000 0.0000 -0.0041 0.0157 ( 49.59%) -0.7042* C 6 s( 49.46%)p 1.02( 50.47%)d 0.00( 0.07%) 0.0000 -0.7033 -0.0003 0.0006 -0.2928 -0.0025 -0.6471 -0.0153 0.0000 0.0000 -0.0220 0.0000 0.0000 0.0015 0.0147 50. (0.01944) BD*( 1) C 5- H 8 ( 36.75%) 0.6062* C 5 s( 31.49%)p 2.17( 68.44%)d 0.00( 0.07%) 0.0000 -0.5610 -0.0115 -0.0017 0.1202 0.0020 -0.8184 0.0147 0.0000 0.0000 0.0068 0.0000 0.0000 0.0209 0.0143 ( 63.25%) -0.7953* H 8 s(100.00%) -1.0000 -0.0032 51. (0.01125) BD*( 1) C 6- C 7 ( 49.85%) 0.7060* C 6 s( 50.37%)p 0.98( 49.54%)d 0.00( 0.09%) 0.0000 -0.7097 0.0069 -0.0004 0.2591 0.0138 0.6539 0.0214 0.0000 0.0000 -0.0011 0.0000 0.0000 0.0257 0.0142 ( 50.15%) -0.7082* C 7 s( 50.39%)p 0.98( 49.51%)d 0.00( 0.09%) 0.0000 -0.7098 0.0121 -0.0008 0.3912 0.0237 -0.5840 -0.0204 0.0000 0.0000 0.0110 0.0000 0.0000 0.0238 0.0151 52. (0.07365) BD*( 2) C 6- C 7 ( 52.88%) 0.7272* C 6 s( 0.24%)p99.99( 99.66%)d 0.42( 0.10%) 0.0000 -0.0243 -0.0421 -0.0009 0.9185 -0.0430 -0.3880 -0.0256 0.0000 0.0000 -0.0264 0.0000 0.0000 0.0035 -0.0168 ( 47.12%) -0.6864* C 7 s( 0.66%)p99.99( 99.23%)d 0.16( 0.11%) 0.0000 -0.0693 -0.0428 -0.0006 0.7874 -0.0407 0.6087 0.0063 0.0000 0.0000 0.0268 0.0000 0.0000 -0.0069 -0.0179 53. (0.23183) BD*( 3) C 6- C 7 ( 48.50%) 0.6964* 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 0.0038 0.0000 -0.0180 0.0217 0.0000 0.0000 ( 51.50%) -0.7177* C 7 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9995 -0.0044 0.0000 -0.0142 -0.0287 0.0000 0.0000 54. (0.01927) RY ( 1) C 1 s( 0.01%)p99.99( 93.32%)d99.99( 6.67%) 0.0000 0.0012 0.0076 0.0064 0.0538 -0.9623 0.0032 -0.0654 0.0000 0.0000 0.0108 0.0000 0.0000 -0.1433 0.2146 55. (0.01763) RY ( 2) C 1 s( 0.00%)p 1.00( 89.71%)d 0.11( 10.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0655 0.9449 0.0000 -0.2880 -0.1413 0.0000 0.0000 56. (0.01502) RY ( 3) C 1 s( 10.54%)p 7.66( 80.70%)d 0.83( 8.76%) 0.0000 0.0346 0.3208 0.0358 0.0034 -0.0556 -0.0417 0.8956 0.0000 0.0000 -0.0451 0.0000 0.0000 -0.2492 -0.1533 57. (0.00374) RY ( 4) C 1 s( 66.78%)p 0.02( 1.13%)d 0.48( 32.08%) 0.0000 -0.0040 0.8161 0.0435 -0.0007 0.0115 0.0057 -0.1057 0.0000 0.0000 0.0977 0.0000 0.0000 0.4711 0.2988 58. (0.00276) RY ( 5) C 1 s( 0.06%)p99.99( 6.74%)d99.99( 93.20%) 0.0000 -0.0003 0.0205 -0.0143 -0.0401 -0.2549 -0.0047 -0.0287 0.0000 0.0000 0.1239 0.0000 0.0000 0.4692 -0.8346 59. (0.00255) RY ( 6) C 1 s( 0.00%)p 1.00( 4.39%)d21.76( 95.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.2092 0.0000 0.8861 -0.4135 0.0000 0.0000 60. (0.00232) RY ( 7) C 1 s( 0.00%)p 1.00( 6.35%)d14.74( 93.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0484 0.2474 0.0000 0.3600 0.8982 0.0000 0.0000 61. (0.00187) RY ( 8) C 1 s( 0.03%)p12.32( 0.42%)d99.99( 99.55%) 0.0000 0.0000 0.0131 -0.0129 0.0396 0.0482 0.0040 -0.0155 0.0000 0.0000 0.9714 0.0000 0.0000 -0.2279 0.0005 62. (0.00024) RY ( 9) C 1 s( 28.61%)p 0.60( 17.12%)d 1.90( 54.26%) 0.0000 -0.0126 0.4407 0.3029 0.0026 0.0427 -0.0235 -0.4109 0.0000 0.0000 -0.1560 0.0000 0.0000 -0.6204 -0.3652 63. (0.00009) RY (10) C 1 s( 94.02%)p 0.01( 1.11%)d 0.05( 4.87%) 64. (0.00623) RY ( 1) C 2 s( 10.62%)p 7.56( 80.28%)d 0.86( 9.10%) 0.0000 -0.0001 0.3257 0.0096 -0.0098 0.8160 -0.0228 -0.3693 0.0000 0.0000 0.0990 0.0000 0.0000 0.2817 0.0431 65. (0.00397) RY ( 2) C 2 s( 0.62%)p99.99( 94.03%)d 8.70( 5.36%) 0.0000 -0.0055 0.0738 -0.0260 0.0220 -0.4925 -0.0192 -0.8348 0.0000 0.0000 0.0588 0.0000 0.0000 0.2226 0.0244 66. (0.00207) RY ( 3) C 2 s( 0.00%)p 1.00( 99.22%)d 0.01( 0.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.9961 0.0000 0.0149 0.0873 0.0000 0.0000 67. (0.00118) RY ( 4) C 2 s( 58.80%)p 0.34( 20.20%)d 0.36( 21.00%) 0.0000 0.0029 0.7666 0.0195 0.0000 -0.2937 0.0028 0.3402 0.0000 0.0000 0.3582 0.0000 0.0000 0.2692 0.0962 68. (0.00072) RY ( 5) C 2 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0113 -0.0309 0.0000 0.9822 0.1848 0.0000 0.0000 69. (0.00038) RY ( 6) C 2 s( 0.00%)p 1.00( 0.70%)d99.99( 99.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0118 -0.0830 0.0000 -0.1869 0.9788 0.0000 0.0000 70. (0.00029) RY ( 7) C 2 s( 10.15%)p 0.07( 0.68%)d 8.79( 89.17%) 0.0000 -0.0013 0.3183 0.0130 0.0190 -0.0601 0.0058 0.0531 0.0000 0.0000 -0.9134 0.0000 0.0000 0.2138 -0.1077 71. (0.00025) RY ( 8) C 2 s( 40.32%)p 0.08( 3.22%)d 1.40( 56.46%) 0.0000 0.0005 -0.3940 0.4979 0.0085 -0.0354 -0.0163 0.1750 0.0000 0.0000 0.0575 0.0000 0.0000 0.7492 0.0020 72. (0.00005) RY ( 9) C 2 s( 66.03%)p 0.02( 1.49%)d 0.49( 32.48%) 73. (0.00003) RY (10) C 2 s( 13.53%)p 0.02( 0.22%)d 6.37( 86.25%) 74. (0.00488) RY ( 1) C 3 s( 0.02%)p99.99( 96.79%)d99.99( 3.20%) 0.0000 -0.0069 0.0087 -0.0057 0.0254 0.7413 -0.0038 -0.6463 0.0000 0.0000 0.1264 0.0000 0.0000 -0.1252 0.0178 75. (0.00274) RY ( 2) C 3 s( 0.35%)p99.99( 96.93%)d 7.70( 2.72%) 0.0000 -0.0119 0.0556 -0.0173 0.0001 0.6259 -0.0300 0.7594 0.0000 0.0000 0.1571 0.0000 0.0000 -0.0464 0.0193 76. (0.00071) RY ( 3) C 3 s( 0.00%)p 1.00( 10.25%)d 8.75( 89.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0114 -0.3200 0.0000 0.4285 0.8449 0.0000 0.0000 77. (0.00059) RY ( 4) C 3 s( 81.94%)p 0.01( 1.18%)d 0.21( 16.88%) 0.0000 0.0090 0.8924 -0.1517 -0.0073 -0.1065 0.0037 -0.0199 0.0000 0.0000 0.0595 0.0000 0.0000 -0.3809 0.1419 78. (0.00052) RY ( 5) C 3 s( 0.00%)p 1.00( 82.74%)d 0.21( 17.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0036 0.9096 0.0000 -0.1105 0.4005 0.0000 0.0000 79. (0.00011) RY ( 6) C 3 s( 4.20%)p 0.27( 1.14%)d22.56( 94.67%) 0.0000 0.0038 0.2045 0.0111 0.0063 -0.0806 0.0271 -0.0640 0.0000 0.0000 0.7468 0.0000 0.0000 0.6234 0.0160 80. (0.00004) RY ( 7) C 3 s( 12.36%)p 0.33( 4.09%)d 6.76( 83.55%) 81. (0.00003) RY ( 8) C 3 s( 96.53%)p 0.00( 0.01%)d 0.04( 3.46%) 82. (0.00002) RY ( 9) C 3 s( 0.00%)p 1.00( 7.05%)d13.18( 92.95%) 83. (0.00000) RY (10) C 3 s( 4.67%)p 0.00( 0.01%)d20.43( 95.33%) 84. (0.00425) RY ( 1) C 4 s( 0.72%)p99.99( 91.94%)d10.17( 7.34%) 0.0000 -0.0117 0.0839 -0.0067 0.0228 0.7825 0.0199 0.5532 0.0000 0.0000 -0.2604 0.0000 0.0000 -0.0680 0.0315 85. (0.00219) RY ( 2) C 4 s( 2.78%)p34.36( 95.63%)d 0.57( 1.58%) 0.0000 0.0014 0.1668 0.0002 0.0203 -0.5866 -0.0299 0.7817 0.0000 0.0000 -0.0148 0.0000 0.0000 -0.1243 0.0131 86. (0.00065) RY ( 3) C 4 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0118 -0.0090 0.0000 -0.6574 0.7534 0.0000 0.0000 87. (0.00057) RY ( 4) C 4 s( 81.88%)p 0.07( 5.85%)d 0.15( 12.27%) 0.0000 0.0086 0.8890 -0.1685 -0.0172 -0.0003 0.0036 -0.2413 0.0000 0.0000 -0.1308 0.0000 0.0000 -0.2972 0.1314 88. (0.00038) RY ( 5) C 4 s( 0.00%)p 1.00( 87.81%)d 0.14( 12.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0058 0.9370 0.0000 -0.2686 -0.2231 0.0000 0.0000 89. (0.00011) RY ( 6) C 4 s( 6.57%)p 0.11( 0.72%)d14.11( 92.71%) 0.0000 0.0023 0.2541 -0.0340 0.0128 -0.0763 -0.0237 0.0247 0.0000 0.0000 -0.3312 0.0000 0.0000 0.9041 0.0000 90. (0.00004) RY ( 7) C 4 s( 98.11%)p 0.00( 0.27%)d 0.02( 1.62%) 91. (0.00001) RY ( 8) C 4 s( 9.50%)p 0.45( 4.28%)d 9.07( 86.21%) 92. (0.00000) RY ( 9) C 4 s( 0.00%)p 1.00( 12.22%)d 7.19( 87.78%) 93. (0.00000) RY (10) C 4 s( 0.50%)p 2.87( 1.44%)d99.99( 98.05%) 94. (0.00448) RY ( 1) C 5 s( 4.03%)p20.31( 81.94%)d 3.48( 14.03%) 0.0000 -0.0100 0.1982 -0.0308 -0.0231 0.4382 0.0266 0.7913 0.0000 0.0000 0.1100 0.0000 0.0000 0.3566 0.0326 95. (0.00278) RY ( 2) C 5 s( 0.85%)p99.99( 97.21%)d 2.27( 1.93%) 0.0000 0.0140 0.0814 0.0413 -0.0387 0.8806 -0.0264 -0.4409 0.0000 0.0000 -0.0400 0.0000 0.0000 -0.1311 -0.0235 96. (0.00064) RY ( 3) C 5 s( 0.00%)p 1.00( 23.04%)d 3.34( 76.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 -0.4799 0.0000 0.8303 0.2830 0.0000 0.0000 97. (0.00054) RY ( 4) C 5 s( 53.73%)p 0.21( 11.02%)d 0.66( 35.25%) 0.0000 0.0091 0.7296 -0.0702 -0.0023 -0.1482 -0.0105 -0.2968 0.0000 0.0000 -0.2901 0.0000 0.0000 0.5130 0.0713 98. (0.00045) RY ( 5) C 5 s( 0.00%)p 1.00( 68.96%)d 0.45( 31.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0015 0.8304 0.0000 0.5341 -0.1587 0.0000 0.0000 99. (0.00006) RY ( 6) C 5 s( 54.23%)p 0.02( 0.89%)d 0.83( 44.88%) 100. (0.00004) RY ( 7) C 5 s( 47.74%)p 0.08( 3.91%)d 1.01( 48.35%) 101. (0.00000) RY ( 8) C 5 s( 31.27%)p 0.15( 4.76%)d 2.05( 63.97%) 102. (0.00000) RY ( 9) C 5 s( 0.00%)p 1.00( 8.06%)d11.41( 91.94%) 103. (0.00000) RY (10) C 5 s( 8.24%)p 0.05( 0.38%)d11.09( 91.38%) 104. (0.00363) RY ( 1) C 6 s( 1.63%)p59.94( 97.64%)d 0.45( 0.73%) 0.0000 0.0092 0.1166 0.0510 0.0404 0.7999 -0.0460 0.5768 0.0000 0.0000 0.0335 0.0000 0.0000 0.0787 0.0016 105. (0.00220) RY ( 2) C 6 s( 3.75%)p24.05( 90.20%)d 1.61( 6.05%) 0.0000 -0.0033 0.1928 0.0176 -0.0006 -0.5580 -0.0100 0.7684 0.0000 0.0000 -0.0634 0.0000 0.0000 -0.2364 0.0254 106. (0.00079) RY ( 3) C 6 s( 0.00%)p 1.00( 2.20%)d44.47( 97.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 -0.1477 0.0000 0.3475 0.9259 0.0000 0.0000 107. (0.00041) RY ( 4) C 6 s( 0.00%)p 1.00( 86.79%)d 0.15( 13.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0028 0.9316 0.0000 0.3632 0.0123 0.0000 0.0000 108. (0.00018) RY ( 5) C 6 s( 85.91%)p 0.04( 3.65%)d 0.12( 10.44%) 0.0000 0.0004 0.8882 -0.2648 0.0373 0.0034 -0.0209 -0.1863 0.0000 0.0000 0.2983 0.0000 0.0000 0.0250 0.1216 109. (0.00007) RY ( 6) C 6 s( 5.79%)p 0.93( 5.40%)d15.35( 88.81%) 110. (0.00002) RY ( 7) C 6 s( 94.98%)p 0.01( 1.37%)d 0.04( 3.66%) 111. (0.00000) RY ( 8) C 6 s( 0.00%)p 1.00( 11.09%)d 8.02( 88.91%) 112. (0.00000) RY ( 9) C 6 s( 6.46%)p 0.30( 1.94%)d14.18( 91.60%) 113. (0.00000) RY (10) C 6 s( 1.42%)p 0.09( 0.13%)d69.36( 98.45%) 114. (0.00415) RY ( 1) C 7 s( 0.39%)p99.99( 98.50%)d 2.84( 1.11%) 0.0000 0.0079 0.0619 0.0044 -0.0039 -0.1186 0.0142 -0.9852 0.0000 0.0000 -0.0531 0.0000 0.0000 -0.0907 0.0082 115. (0.00291) RY ( 2) C 7 s( 3.67%)p25.98( 95.45%)d 0.24( 0.87%) 0.0000 0.0143 0.1845 0.0500 0.0243 0.9688 0.0502 -0.1130 0.0000 0.0000 0.0093 0.0000 0.0000 0.0922 0.0118 116. (0.00068) RY ( 3) C 7 s( 0.00%)p 1.00( 4.32%)d22.14( 95.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.2075 0.0000 -0.6129 0.7623 0.0000 0.0000 117. (0.00059) RY ( 4) C 7 s( 0.00%)p 1.00( 89.82%)d 0.11( 10.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0141 0.9476 0.0000 0.0674 0.3119 0.0000 0.0000 118. (0.00024) RY ( 5) C 7 s( 86.60%)p 0.04( 3.83%)d 0.11( 9.57%) 0.0000 -0.0014 0.9239 -0.1113 0.0284 -0.1714 0.0316 0.0842 0.0000 0.0000 -0.2754 0.0000 0.0000 0.1075 0.0910 119. (0.00005) RY ( 6) C 7 s( 3.14%)p 0.36( 1.14%)d30.47( 95.72%) 120. (0.00002) RY ( 7) C 7 s( 87.45%)p 0.01( 0.85%)d 0.13( 11.70%) 121. (0.00002) RY ( 8) C 7 s( 0.00%)p 1.00( 5.97%)d15.76( 94.03%) 122. (0.00001) RY ( 9) C 7 s( 16.33%)p 0.03( 0.47%)d 5.10( 83.20%) 123. (0.00000) RY (10) C 7 s( 2.34%)p 0.04( 0.10%)d41.66( 97.55%) 124. (0.00092) RY ( 1) H 8 s(100.00%) -0.0032 1.0000 125. (0.00070) RY ( 1) H 9 s(100.00%) -0.0014 1.0000 126. (0.00123) RY ( 1) H 10 s(100.00%) -0.0023 1.0000 127. (0.00061) RY ( 1) F 11 s( 59.49%)p 0.64( 38.14%)d 0.04( 2.37%) 0.0000 0.0024 0.7702 -0.0398 -0.0044 0.2301 0.0033 -0.5731 0.0000 0.0000 0.0274 0.0000 0.0000 -0.0418 0.1457 128. (0.00025) RY ( 2) F 11 s( 8.69%)p 6.27( 54.48%)d 4.24( 36.83%) 0.0000 0.0010 0.2940 0.0219 0.0006 0.4051 0.0175 0.6167 0.0000 0.0000 0.4824 0.0000 0.0000 0.2882 0.2292 129. (0.00024) RY ( 3) F 11 s( 0.00%)p 1.00( 58.75%)d 0.70( 41.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0144 0.7663 0.0000 -0.5872 -0.2601 0.0000 0.0000 130. (0.00007) RY ( 4) F 11 s( 0.00%)p 1.00( 15.74%)d 5.35( 84.26%) 131. (0.00006) RY ( 5) F 11 s( 6.33%)p 2.07( 13.12%)d12.72( 80.55%) 132. (0.00003) RY ( 6) F 11 s( 22.77%)p 1.19( 26.98%)d 2.21( 50.25%) 133. (0.00002) RY ( 7) F 11 s( 63.24%)p 0.08( 5.28%)d 0.50( 31.48%) 134. (0.00001) RY ( 8) F 11 s( 0.00%)p 1.00( 25.61%)d 2.90( 74.39%) 135. (0.00001) RY ( 9) F 11 s( 33.72%)p 1.83( 61.78%)d 0.13( 4.50%) 136. (0.00000) RY (10) F 11 s( 5.79%)p 0.08( 0.48%)d16.19( 93.73%) 137. (0.00070) RY ( 1) F 12 s( 60.08%)p 0.63( 38.11%)d 0.03( 1.80%) 0.0000 -0.0018 0.7751 0.0011 -0.0022 0.0978 -0.0010 0.6001 0.0015 -0.1072 -0.0186 -0.1228 -0.0431 0.0053 0.0263 138. (0.00028) RY ( 2) F 12 s( 11.19%)p 5.77( 64.58%)d 2.17( 24.23%) 0.0000 -0.0008 0.3338 -0.0225 0.0014 0.3958 -0.0135 -0.5742 -0.0031 -0.3992 0.0971 0.0019 -0.3164 -0.2923 -0.2174 139. (0.00020) RY ( 3) F 12 s( 0.81%)p66.22( 53.44%)d56.70( 45.76%) 0.0000 -0.0007 0.0894 -0.0090 0.0152 -0.5998 -0.0026 -0.0433 0.0088 -0.4153 0.0859 0.2921 0.0336 -0.3992 0.4521 140. (0.00010) RY ( 4) F 12 s( 4.15%)p 3.40( 14.12%)d19.69( 81.73%) 141. (0.00006) RY ( 5) F 12 s( 1.08%)p22.33( 24.13%)d69.20( 74.79%) 142. (0.00003) RY ( 6) F 12 s( 8.63%)p 1.09( 9.38%)d 9.50( 81.99%) 143. (0.00001) RY ( 7) F 12 s( 42.29%)p 0.48( 20.49%)d 0.88( 37.22%) 144. (0.00001) RY ( 8) F 12 s( 25.86%)p 0.86( 22.20%)d 2.01( 51.94%) 145. (0.00000) RY ( 9) F 12 s( 7.63%)p 0.41( 3.12%)d11.70( 89.26%) 146. (0.00000) RY (10) F 12 s( 38.31%)p 1.33( 50.82%)d 0.28( 10.87%) 147. (0.00070) RY ( 1) F 13 s( 60.08%)p 0.63( 38.11%)d 0.03( 1.80%) 0.0000 -0.0018 0.7751 0.0011 -0.0022 0.0978 -0.0010 0.6001 -0.0015 0.1072 -0.0186 0.1228 0.0431 0.0053 0.0263 148. (0.00028) RY ( 2) F 13 s( 11.19%)p 5.77( 64.58%)d 2.17( 24.23%) 0.0000 -0.0008 0.3338 -0.0225 0.0014 0.3958 -0.0135 -0.5742 0.0031 0.3992 0.0971 -0.0019 0.3164 -0.2923 -0.2174 149. (0.00020) RY ( 3) F 13 s( 0.81%)p66.22( 53.44%)d56.70( 45.76%) 0.0000 -0.0007 0.0894 -0.0090 0.0152 -0.5998 -0.0026 -0.0433 -0.0088 0.4153 0.0859 -0.2921 -0.0336 -0.3992 0.4521 150. (0.00010) RY ( 4) F 13 s( 4.15%)p 3.40( 14.12%)d19.69( 81.73%) 151. (0.00006) RY ( 5) F 13 s( 1.08%)p22.33( 24.13%)d69.20( 74.79%) 152. (0.00003) RY ( 6) F 13 s( 8.63%)p 1.09( 9.38%)d 9.50( 81.99%) 153. (0.00001) RY ( 7) F 13 s( 42.29%)p 0.48( 20.49%)d 0.88( 37.22%) 154. (0.00001) RY ( 8) F 13 s( 25.86%)p 0.86( 22.20%)d 2.01( 51.94%) 155. (0.00000) RY ( 9) F 13 s( 7.63%)p 0.41( 3.12%)d11.70( 89.26%) 156. (0.00000) RY (10) F 13 s( 38.31%)p 1.33( 50.82%)d 0.28( 10.87%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 11. LP ( 1) F 11 -- -- 90.0 341.5 -- -- -- -- 12. LP ( 2) F 11 -- -- 90.0 74.2 -- -- -- -- 13. LP ( 3) F 11 -- -- 179.8 160.2 -- -- -- -- 14. LP ( 1) F 12 -- -- 33.7 220.7 -- -- -- -- 15. LP ( 2) F 12 -- -- 109.7 284.9 -- -- -- -- 16. LP ( 3) F 12 -- -- 119.2 183.4 -- -- -- -- 17. LP ( 1) F 13 -- -- 146.3 220.7 -- -- -- -- 18. LP ( 2) F 13 -- -- 70.3 284.9 -- -- -- -- 19. LP ( 3) F 13 -- -- 60.8 183.4 -- -- -- -- 20. BD ( 1) C 1- C 2 90.0 96.6 -- -- -- 90.0 277.8 1.1 24. BD ( 1) C 2- C 3 90.0 40.0 90.0 38.9 1.0 -- -- -- 25. BD ( 2) C 2- C 3 90.0 40.0 0.6 54.6 89.4 179.3 202.6 89.3 26. BD ( 1) C 2- C 7 90.0 152.1 90.0 161.7 9.6 90.0 316.3 15.8 29. BD ( 1) C 4- C 5 90.0 155.6 90.0 154.4 1.2 -- -- -- 30. BD ( 2) C 4- C 5 90.0 155.6 179.3 177.9 89.3 0.8 307.8 89.3 32. BD ( 1) C 5- C 6 90.0 225.9 90.0 216.1 9.8 90.0 62.1 16.3 34. BD ( 1) C 6- C 7 90.0 276.2 90.0 250.6 25.5 90.0 121.3 25.1 35. BD ( 2) C 6- C 7 90.0 276.2 90.0 333.7 57.6 90.0 40.7 55.4 36. BD ( 3) C 6- C 7 90.0 276.2 179.1 305.1 89.2 1.0 68.4 89.1 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 11. LP ( 1) F 11 37. BD*( 1) C 1- C 2 0.55 1.25 0.023 11. LP ( 1) F 11 54. RY ( 1) C 1 6.19 1.71 0.092 11. LP ( 1) F 11 56. RY ( 3) C 1 1.86 1.65 0.049 11. LP ( 1) F 11 57. RY ( 4) C 1 0.88 2.76 0.044 12. LP ( 2) F 11 37. BD*( 1) C 1- C 2 6.63 0.79 0.065 12. LP ( 2) F 11 39. BD*( 1) C 1- F 12 4.98 0.65 0.051 12. LP ( 2) F 11 40. BD*( 1) C 1- F 13 4.98 0.65 0.051 12. LP ( 2) F 11 43. BD*( 1) C 2- C 7 0.74 0.96 0.024 12. LP ( 2) F 11 56. RY ( 3) C 1 0.97 1.19 0.030 12. LP ( 2) F 11 61. RY ( 8) C 1 0.82 2.66 0.042 13. LP ( 3) F 11 39. BD*( 1) C 1- F 12 11.73 0.65 0.078 13. LP ( 3) F 11 40. BD*( 1) C 1- F 13 11.73 0.65 0.078 13. LP ( 3) F 11 55. RY ( 2) C 1 1.68 1.24 0.041 13. LP ( 3) F 11 59. RY ( 6) C 1 1.24 2.51 0.050 14. LP ( 1) F 12 54. RY ( 1) C 1 1.33 1.70 0.042 14. LP ( 1) F 12 55. RY ( 2) C 1 4.21 1.70 0.075 14. LP ( 1) F 12 56. RY ( 3) C 1 2.14 1.64 0.053 14. LP ( 1) F 12 57. RY ( 4) C 1 0.98 2.76 0.046 15. LP ( 2) F 12 37. BD*( 1) C 1- C 2 6.74 0.78 0.065 15. LP ( 2) F 12 38. BD*( 1) C 1- F 11 4.43 0.64 0.048 15. LP ( 2) F 12 40. BD*( 1) C 1- F 13 5.69 0.65 0.054 15. LP ( 2) F 12 42. BD*( 2) C 2- C 3 1.00 0.43 0.018 15. LP ( 2) F 12 56. RY ( 3) C 1 1.29 1.18 0.035 15. LP ( 2) F 12 59. RY ( 6) C 1 0.51 2.50 0.032 16. LP ( 3) F 12 38. BD*( 1) C 1- F 11 12.76 0.64 0.081 16. LP ( 3) F 12 40. BD*( 1) C 1- F 13 11.15 0.64 0.076 16. LP ( 3) F 12 54. RY ( 1) C 1 1.29 1.24 0.036 16. LP ( 3) F 12 58. RY ( 5) C 1 0.78 2.59 0.040 17. LP ( 1) F 13 54. RY ( 1) C 1 1.33 1.70 0.042 17. LP ( 1) F 13 55. RY ( 2) C 1 4.21 1.70 0.075 17. LP ( 1) F 13 56. RY ( 3) C 1 2.14 1.64 0.053 17. LP ( 1) F 13 57. RY ( 4) C 1 0.98 2.76 0.046 18. LP ( 2) F 13 37. BD*( 1) C 1- C 2 6.74 0.78 0.065 18. LP ( 2) F 13 38. BD*( 1) C 1- F 11 4.43 0.64 0.048 18. LP ( 2) F 13 39. BD*( 1) C 1- F 12 5.69 0.65 0.054 18. LP ( 2) F 13 42. BD*( 2) C 2- C 3 1.00 0.43 0.018 18. LP ( 2) F 13 56. RY ( 3) C 1 1.29 1.18 0.035 18. LP ( 2) F 13 59. RY ( 6) C 1 0.51 2.50 0.032 19. LP ( 3) F 13 38. BD*( 1) C 1- F 11 12.76 0.64 0.081 19. LP ( 3) F 13 39. BD*( 1) C 1- F 12 11.15 0.64 0.076 19. LP ( 3) F 13 54. RY ( 1) C 1 1.29 1.24 0.036 19. LP ( 3) F 13 58. RY ( 5) C 1 0.78 2.59 0.040 20. BD ( 1) C 1- C 2 41. BD*( 1) C 2- C 3 1.23 1.17 0.034 20. BD ( 1) C 1- C 2 43. BD*( 1) C 2- C 7 0.55 1.18 0.023 20. BD ( 1) C 1- C 2 44. BD*( 1) C 3- C 4 1.58 1.18 0.039 20. BD ( 1) C 1- C 2 51. BD*( 1) C 6- C 7 0.92 1.38 0.032 20. BD ( 1) C 1- C 2 74. RY ( 1) C 3 1.77 1.80 0.050 20. BD ( 1) C 1- C 2 114. RY ( 1) C 7 1.15 1.40 0.036 21. BD ( 1) C 1- F 11 39. BD*( 1) C 1- F 12 1.22 1.16 0.034 21. BD ( 1) C 1- F 11 40. BD*( 1) C 1- F 13 1.22 1.16 0.034 21. BD ( 1) C 1- F 11 43. BD*( 1) C 2- C 7 1.50 1.47 0.042 22. BD ( 1) C 1- F 12 38. BD*( 1) C 1- F 11 1.19 1.14 0.033 22. BD ( 1) C 1- F 12 40. BD*( 1) C 1- F 13 1.31 1.15 0.035 22. BD ( 1) C 1- F 12 41. BD*( 1) C 2- C 3 0.69 1.46 0.028 22. BD ( 1) C 1- F 12 42. BD*( 2) C 2- C 3 1.03 0.93 0.028 23. BD ( 1) C 1- F 13 38. BD*( 1) C 1- F 11 1.19 1.14 0.033 23. BD ( 1) C 1- F 13 39. BD*( 1) C 1- F 12 1.31 1.15 0.035 23. BD ( 1) C 1- F 13 41. BD*( 1) C 2- C 3 0.69 1.46 0.028 23. BD ( 1) C 1- F 13 42. BD*( 2) C 2- C 3 1.03 0.93 0.028 24. BD ( 1) C 2- C 3 37. BD*( 1) C 1- C 2 1.11 0.97 0.029 24. BD ( 1) C 2- C 3 43. BD*( 1) C 2- C 7 4.03 1.15 0.061 24. BD ( 1) C 2- C 3 44. BD*( 1) C 3- C 4 1.32 1.16 0.035 24. BD ( 1) C 2- C 3 45. BD*( 1) C 3- H 10 1.01 1.08 0.029 24. BD ( 1) C 2- C 3 48. BD*( 1) C 4- H 9 1.40 1.07 0.035 24. BD ( 1) C 2- C 3 51. BD*( 1) C 6- C 7 0.66 1.35 0.027 24. BD ( 1) C 2- C 3 52. BD*( 2) C 6- C 7 4.24 0.73 0.050 24. BD ( 1) C 2- C 3 54. RY ( 1) C 1 0.70 1.43 0.028 24. BD ( 1) C 2- C 3 84. RY ( 1) C 4 1.11 1.84 0.040 24. BD ( 1) C 2- C 3 85. RY ( 2) C 4 0.90 1.34 0.031 24. BD ( 1) C 2- C 3 114. RY ( 1) C 7 0.53 1.37 0.024 25. BD ( 2) C 2- C 3 39. BD*( 1) C 1- F 12 6.36 0.50 0.050 25. BD ( 2) C 2- C 3 40. BD*( 1) C 1- F 13 6.36 0.50 0.050 25. BD ( 2) C 2- C 3 47. BD*( 2) C 4- C 5 19.24 0.28 0.065 25. BD ( 2) C 2- C 3 53. BD*( 3) C 6- C 7 18.25 0.36 0.073 25. BD ( 2) C 2- C 3 88. RY ( 5) C 4 1.37 0.98 0.033 25. BD ( 2) C 2- C 3 116. RY ( 3) C 7 0.80 2.21 0.038 25. BD ( 2) C 2- C 3 117. RY ( 4) C 7 0.88 1.01 0.027 26. BD ( 1) C 2- C 7 37. BD*( 1) C 1- C 2 1.29 0.98 0.032 26. BD ( 1) C 2- C 7 38. BD*( 1) C 1- F 11 1.69 0.84 0.034 26. BD ( 1) C 2- C 7 41. BD*( 1) C 2- C 3 0.81 1.15 0.027 26. BD ( 1) C 2- C 7 45. BD*( 1) C 3- H 10 1.69 1.09 0.038 26. BD ( 1) C 2- C 7 49. BD*( 1) C 5- C 6 0.91 1.17 0.029 26. BD ( 1) C 2- C 7 51. BD*( 1) C 6- C 7 2.60 1.36 0.053 26. BD ( 1) C 2- C 7 52. BD*( 2) C 6- C 7 2.54 0.74 0.039 26. BD ( 1) C 2- C 7 54. RY ( 1) C 1 0.57 1.44 0.026 26. BD ( 1) C 2- C 7 74. RY ( 1) C 3 0.73 1.78 0.032 26. BD ( 1) C 2- C 7 104. RY ( 1) C 6 2.29 1.34 0.050 27. BD ( 1) C 3- C 4 37. BD*( 1) C 1- C 2 2.65 0.97 0.045 27. BD ( 1) C 3- C 4 41. BD*( 1) C 2- C 3 1.70 1.14 0.039 27. BD ( 1) C 3- C 4 45. BD*( 1) C 3- H 10 1.09 1.07 0.031 27. BD ( 1) C 3- C 4 46. BD*( 1) C 4- C 5 1.31 1.13 0.034 27. BD ( 1) C 3- C 4 48. BD*( 1) C 4- H 9 0.98 1.07 0.029 27. BD ( 1) C 3- C 4 50. BD*( 1) C 5- H 8 1.58 1.07 0.037 27. BD ( 1) C 3- C 4 64. RY ( 1) C 2 1.89 1.78 0.052 27. BD ( 1) C 3- C 4 94. RY ( 1) C 5 1.20 1.77 0.041 28. BD ( 1) C 3- H 10 43. BD*( 1) C 2- C 7 3.58 1.04 0.055 28. BD ( 1) C 3- H 10 46. BD*( 1) C 4- C 5 3.47 1.03 0.053 28. BD ( 1) C 3- H 10 64. RY ( 1) C 2 0.62 1.67 0.029 28. BD ( 1) C 3- H 10 65. RY ( 2) C 2 0.79 1.69 0.033 28. BD ( 1) C 3- H 10 84. RY ( 1) C 4 0.94 1.74 0.036 29. BD ( 1) C 4- C 5 44. BD*( 1) C 3- C 4 1.24 1.15 0.034 29. BD ( 1) C 4- C 5 45. BD*( 1) C 3- H 10 1.45 1.07 0.035 29. BD ( 1) C 4- C 5 48. BD*( 1) C 4- H 9 0.82 1.07 0.026 29. BD ( 1) C 4- C 5 49. BD*( 1) C 5- C 6 2.48 1.15 0.048 29. BD ( 1) C 4- C 5 50. BD*( 1) C 5- H 8 1.06 1.07 0.030 29. BD ( 1) C 4- C 5 51. BD*( 1) C 6- C 7 1.03 1.34 0.033 29. BD ( 1) C 4- C 5 52. BD*( 2) C 6- C 7 6.00 0.72 0.059 29. BD ( 1) C 4- C 5 74. RY ( 1) C 3 0.52 1.77 0.027 29. BD ( 1) C 4- C 5 75. RY ( 2) C 3 1.55 1.40 0.042 29. BD ( 1) C 4- C 5 105. RY ( 2) C 6 1.47 1.45 0.041 30. BD ( 2) C 4- C 5 42. BD*( 2) C 2- C 3 21.60 0.28 0.069 30. BD ( 2) C 4- C 5 53. BD*( 3) C 6- C 7 18.41 0.36 0.073 30. BD ( 2) C 4- C 5 78. RY ( 5) C 3 1.89 1.07 0.040 30. BD ( 2) C 4- C 5 107. RY ( 4) C 6 1.71 1.02 0.037 31. BD ( 1) C 4- H 9 41. BD*( 1) C 2- C 3 3.58 1.04 0.054 31. BD ( 1) C 4- H 9 49. BD*( 1) C 5- C 6 2.79 1.05 0.048 31. BD ( 1) C 4- H 9 74. RY ( 1) C 3 0.68 1.67 0.030 31. BD ( 1) C 4- H 9 94. RY ( 1) C 5 0.83 1.67 0.033 32. BD ( 1) C 5- C 6 43. BD*( 1) C 2- C 7 0.60 1.16 0.024 32. BD ( 1) C 5- C 6 48. BD*( 1) C 4- H 9 1.98 1.09 0.041 32. BD ( 1) C 5- C 6 50. BD*( 1) C 5- H 8 1.46 1.09 0.036 32. BD ( 1) C 5- C 6 51. BD*( 1) C 6- C 7 2.65 1.36 0.054 32. BD ( 1) C 5- C 6 52. BD*( 2) C 6- C 7 1.61 0.74 0.031 32. BD ( 1) C 5- C 6 84. RY ( 1) C 4 0.85 1.86 0.035 32. BD ( 1) C 5- C 6 85. RY ( 2) C 4 0.80 1.36 0.029 32. BD ( 1) C 5- C 6 115. RY ( 2) C 7 1.74 1.29 0.042 33. BD ( 1) C 5- H 8 44. BD*( 1) C 3- C 4 2.77 1.07 0.049 33. BD ( 1) C 5- H 8 46. BD*( 1) C 4- C 5 0.54 1.05 0.021 33. BD ( 1) C 5- H 8 51. BD*( 1) C 6- C 7 1.78 1.26 0.042 33. BD ( 1) C 5- H 8 52. BD*( 2) C 6- C 7 0.52 0.64 0.016 33. BD ( 1) C 5- H 8 84. RY ( 1) C 4 0.96 1.76 0.037 33. BD ( 1) C 5- H 8 105. RY ( 2) C 6 0.75 1.37 0.029 34. BD ( 1) C 6- C 7 37. BD*( 1) C 1- C 2 1.16 1.03 0.031 34. BD ( 1) C 6- C 7 43. BD*( 1) C 2- C 7 1.26 1.21 0.035 34. BD ( 1) C 6- C 7 49. BD*( 1) C 5- C 6 1.24 1.21 0.035 34. BD ( 1) C 6- C 7 65. RY ( 2) C 2 1.92 1.85 0.053 34. BD ( 1) C 6- C 7 95. RY ( 2) C 5 1.45 1.43 0.041 35. BD ( 2) C 6- C 7 37. BD*( 1) C 1- C 2 8.67 0.67 0.068 35. BD ( 2) C 6- C 7 41. BD*( 1) C 2- C 3 3.66 0.84 0.049 35. BD ( 2) C 6- C 7 43. BD*( 1) C 2- C 7 5.26 0.84 0.059 35. BD ( 2) C 6- C 7 45. BD*( 1) C 3- H 10 0.71 0.77 0.021 35. BD ( 2) C 6- C 7 46. BD*( 1) C 4- C 5 3.23 0.83 0.046 35. BD ( 2) C 6- C 7 48. BD*( 1) C 4- H 9 0.75 0.77 0.021 35. BD ( 2) C 6- C 7 49. BD*( 1) C 5- C 6 3.93 0.85 0.052 35. BD ( 2) C 6- C 7 50. BD*( 1) C 5- H 8 6.21 0.77 0.062 35. BD ( 2) C 6- C 7 64. RY ( 1) C 2 2.27 1.47 0.052 35. BD ( 2) C 6- C 7 65. RY ( 2) C 2 1.02 1.49 0.035 35. BD ( 2) C 6- C 7 94. RY ( 1) C 5 1.38 1.47 0.040 35. BD ( 2) C 6- C 7 97. RY ( 4) C 5 0.52 1.69 0.026 36. BD ( 3) C 6- C 7 42. BD*( 2) C 2- C 3 18.51 0.29 0.065 36. BD ( 3) C 6- C 7 47. BD*( 2) C 4- C 5 19.33 0.28 0.066 36. BD ( 3) C 6- C 7 66. RY ( 3) C 2 0.92 0.99 0.027 36. BD ( 3) C 6- C 7 96. RY ( 3) C 5 1.20 1.87 0.042 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C7H3F3) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.43670 2. CR ( 1) C 2 2.00000 -10.24722 3. CR ( 1) C 3 2.00000 -10.22369 4. CR ( 1) C 4 2.00000 -10.22337 5. CR ( 1) C 5 2.00000 -10.24170 6. CR ( 1) C 6 2.00000 -10.22073 7. CR ( 1) C 7 2.00000 -10.21514 8. CR ( 1) F 11 2.00000 -24.72961 9. CR ( 1) F 12 2.00000 -24.72256 10. CR ( 1) F 13 2.00000 -24.72256 11. LP ( 1) F 11 1.98762 -0.88640 54(v),56(v),57(v),37(v) 12. LP ( 2) F 11 1.94849 -0.42830 37(v),39(v),40(v),56(v) 61(v),43(r) 13. LP ( 3) F 11 1.93350 -0.42656 39(v),40(v),55(v),59(v) 14. LP ( 1) F 12 1.98787 -0.88141 55(v),56(v),54(v),57(v) 15. LP ( 2) F 12 1.94679 -0.42077 37(v),40(v),38(v),56(v) 42(r),59(v) 16. LP ( 3) F 12 1.93011 -0.41966 38(v),40(v),54(v),58(v) 17. LP ( 1) F 13 1.98787 -0.88141 55(v),56(v),54(v),57(v) 18. LP ( 2) F 13 1.94679 -0.42077 37(v),39(v),38(v),56(v) 42(r),59(v) 19. LP ( 3) F 13 1.93011 -0.41966 38(v),39(v),54(v),58(v) 20. BD ( 1) C 1- C 2 1.98993 -0.63959 74(v),44(v),41(g),114(v) 51(v),43(g) 21. BD ( 1) C 1- F 11 1.99356 -0.93179 43(v),39(g),40(g) 22. BD ( 1) C 1- F 12 1.99283 -0.92511 40(g),38(g),42(v),41(v) 23. BD ( 1) C 1- F 13 1.99283 -0.92511 39(g),38(g),42(v),41(v) 24. BD ( 1) C 2- C 3 1.96166 -0.61346 52(v),43(g),48(v),44(g) 37(g),84(v),45(g),85(v) 54(v),51(v),114(v) 25. BD ( 2) C 2- C 3 1.70176 -0.27388 47(v),53(v),39(v),40(v) 88(v),117(v),116(v) 26. BD ( 1) C 2- C 7 1.97325 -0.62262 51(g),52(g),104(v),45(v) 38(v),37(g),49(v),41(g) 74(v),54(v) 27. BD ( 1) C 3- C 4 1.98308 -0.60912 37(v),64(v),41(g),50(v) 46(g),94(v),45(g),48(g) 28. BD ( 1) C 3- H 10 1.97322 -0.50629 43(v),46(v),84(v),65(v) 64(v) 29. BD ( 1) C 4- C 5 1.95821 -0.60679 52(v),49(g),75(v),105(v) 45(v),44(g),50(g),51(v) 48(g),74(v) 30. BD ( 2) C 4- C 5 1.69179 -0.27058 42(v),53(v),78(v),107(v) 31. BD ( 1) C 4- H 9 1.97377 -0.50734 41(v),49(v),94(v),74(v) 32. BD ( 1) C 5- C 6 1.98303 -0.62742 51(g),48(v),115(v),52(g) 50(g),84(v),85(v),43(v) 33. BD ( 1) C 5- H 8 1.98796 -0.52476 44(v),51(v),84(v),105(v) 46(g),52(v) 34. BD ( 1) C 6- C 7 1.99008 -0.66968 65(v),95(v),43(g),49(g) 37(v) 35. BD ( 2) C 6- C 7 1.92635 -0.30670 37(v),50(v),43(g),49(g) 41(v),46(v),64(v),94(v) 65(v),48(r),45(r),97(v) 36. BD ( 3) C 6- C 7 1.67175 -0.28091 47(v),42(v),96(v),66(v) ------ non-Lewis ---------------------------------- 37. BD*( 1) C 1- C 2 0.07120 0.36005 38. BD*( 1) C 1- F 11 0.10179 0.21961 39. BD*( 1) C 1- F 12 0.10885 0.22516 40. BD*( 1) C 1- F 13 0.10885 0.22516 41. BD*( 1) C 2- C 3 0.02525 0.53069 42. BD*( 2) C 2- C 3 0.35564 0.00490 43. BD*( 1) C 2- C 7 0.02681 0.53586 44. BD*( 1) C 3- C 4 0.01160 0.54471 45. BD*( 1) C 3- H 10 0.01190 0.46398 46. BD*( 1) C 4- C 5 0.01798 0.52482 47. BD*( 2) C 4- C 5 0.32178 0.00220 48. BD*( 1) C 4- H 9 0.01103 0.45965 49. BD*( 1) C 5- C 6 0.01652 0.54315 50. BD*( 1) C 5- H 8 0.01944 0.45877 51. BD*( 1) C 6- C 7 0.01125 0.73562 52. BD*( 2) C 6- C 7 0.07365 0.11380 53. BD*( 3) C 6- C 7 0.23183 0.09036 54. RY ( 1) C 1 0.01927 0.82113 55. RY ( 2) C 1 0.01763 0.81736 56. RY ( 3) C 1 0.01502 0.76000 57. RY ( 4) C 1 0.00374 1.87450 58. RY ( 5) C 1 0.00276 2.16708 59. RY ( 6) C 1 0.00255 2.08067 60. RY ( 7) C 1 0.00232 2.16063 61. RY ( 8) C 1 0.00187 2.23318 62. RY ( 9) C 1 0.00024 2.50816 63. RY (10) C 1 0.00009 3.18654 64. RY ( 1) C 2 0.00623 1.16599 65. RY ( 2) C 2 0.00397 1.17989 66. RY ( 3) C 2 0.00207 0.70649 67. RY ( 4) C 2 0.00118 1.26553 68. RY ( 5) C 2 0.00072 1.89285 69. RY ( 6) C 2 0.00038 1.92248 70. RY ( 7) C 2 0.00029 2.35652 71. RY ( 8) C 2 0.00025 2.54605 72. RY ( 9) C 2 0.00005 3.63434 73. RY (10) C 2 0.00003 2.42780 74. RY ( 1) C 3 0.00488 1.16053 75. RY ( 2) C 3 0.00274 0.79686 76. RY ( 3) C 3 0.00071 1.78065 77. RY ( 4) C 3 0.00059 1.16266 78. RY ( 5) C 3 0.00052 0.80004 79. RY ( 6) C 3 0.00011 2.26459 80. RY ( 7) C 3 0.00004 2.12246 81. RY ( 8) C 3 0.00003 4.16792 82. RY ( 9) C 3 0.00002 1.72344 83. RY (10) C 3 0.00000 2.30990 84. RY ( 1) C 4 0.00425 1.23137 85. RY ( 2) C 4 0.00219 0.72942 86. RY ( 3) C 4 0.00065 1.91346 87. RY ( 4) C 4 0.00057 1.06746 88. RY ( 5) C 4 0.00038 0.70994 89. RY ( 6) C 4 0.00011 2.21759 90. RY ( 7) C 4 0.00004 4.17196 91. RY ( 8) C 4 0.00001 2.10827 92. RY ( 9) C 4 0.00000 1.65143 93. RY (10) C 4 0.00000 2.27717 94. RY ( 1) C 5 0.00448 1.16517 95. RY ( 2) C 5 0.00278 0.76276 96. RY ( 3) C 5 0.00064 1.58890 97. RY ( 4) C 5 0.00054 1.38266 98. RY ( 5) C 5 0.00045 0.96389 99. RY ( 6) C 5 0.00006 3.07035 100. RY ( 7) C 5 0.00004 2.12525 101. RY ( 8) C 5 0.00000 2.82531 102. RY ( 9) C 5 0.00000 1.73580 103. RY (10) C 5 0.00000 2.37265 104. RY ( 1) C 6 0.00363 0.72192 105. RY ( 2) C 6 0.00220 0.84269 106. RY ( 3) C 6 0.00079 1.98925 107. RY ( 4) C 6 0.00041 0.74455 108. RY ( 5) C 6 0.00018 1.16362 109. RY ( 6) C 6 0.00007 2.26422 110. RY ( 7) C 6 0.00002 4.01091 111. RY ( 8) C 6 0.00000 1.70802 112. RY ( 9) C 6 0.00000 2.13481 113. RY (10) C 6 0.00000 2.46790 114. RY ( 1) C 7 0.00415 0.75964 115. RY ( 2) C 7 0.00291 0.66756 116. RY ( 3) C 7 0.00068 1.93801 117. RY ( 4) C 7 0.00059 0.73346 118. RY ( 5) C 7 0.00024 1.22710 119. RY ( 6) C 7 0.00005 2.42418 120. RY ( 7) C 7 0.00002 3.82817 121. RY ( 8) C 7 0.00002 1.80322 122. RY ( 9) C 7 0.00001 2.32585 123. RY (10) C 7 0.00000 2.49598 124. RY ( 1) H 8 0.00092 0.54087 125. RY ( 1) H 9 0.00070 0.55826 126. RY ( 1) H 10 0.00123 0.57647 127. RY ( 1) F 11 0.00061 2.45020 128. RY ( 2) F 11 0.00025 1.73532 129. RY ( 3) F 11 0.00024 1.75056 130. RY ( 4) F 11 0.00007 1.78060 131. RY ( 5) F 11 0.00006 1.97147 132. RY ( 6) F 11 0.00003 1.84517 133. RY ( 7) F 11 0.00002 2.95267 134. RY ( 8) F 11 0.00001 1.73588 135. RY ( 9) F 11 0.00001 2.89199 136. RY (10) F 11 0.00000 2.29092 137. RY ( 1) F 12 0.00070 2.38960 138. RY ( 2) F 12 0.00028 1.72063 139. RY ( 3) F 12 0.00020 1.89240 140. RY ( 4) F 12 0.00010 1.99234 141. RY ( 5) F 12 0.00006 1.73375 142. RY ( 6) F 12 0.00003 2.25274 143. RY ( 7) F 12 0.00001 2.06615 144. RY ( 8) F 12 0.00001 1.85436 145. RY ( 9) F 12 0.00000 2.29481 146. RY (10) F 12 0.00000 2.89786 147. RY ( 1) F 13 0.00070 2.38960 148. RY ( 2) F 13 0.00028 1.72063 149. RY ( 3) F 13 0.00020 1.89240 150. RY ( 4) F 13 0.00010 1.99234 151. RY ( 5) F 13 0.00006 1.73375 152. RY ( 6) F 13 0.00003 2.25274 153. RY ( 7) F 13 0.00001 2.06615 154. RY ( 8) F 13 0.00001 1.85436 155. RY ( 9) F 13 0.00000 2.29481 156. RY (10) F 13 0.00000 2.89786 ------------------------------- Total Lewis 70.34418 ( 97.7003%) Valence non-Lewis 1.52537 ( 2.1186%) Rydberg non-Lewis 0.13045 ( 0.1812%) ------------------------------- Total unit 1 72.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 11 3 12 3 13 3 END BOND S 1 2 S 1 11 S 1 12 S 1 13 D 2 3 S 2 7 S 3 4 S 3 10 D 4 5 S 4 9 S 5 6 S 5 8 T 6 7 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 Cs symmetry, 2 symmetry operator(s), 2 unique atom permutation(s) 2 initial TOPO matrices: NLS = 1; NBI = 1; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 2/2 0.08015030 2 2 0 114 0 2.533 1.375 2 33/113 0.07762843 32 166 0 0 0 0.155 0.056 QPNRT(33/113): D(0)=0.10305645; D(w)=0.07762843; dbmax=0.155; dbrms=0.056 Timing(sec): search=2.52; Gram matrix=0.29; minimize=0.01; other=0.15 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 1 1 1 2. C 1 0 2 0 0 0 1 0 0 0 0 0 0 3. C 0 2 0 1 0 0 0 0 0 1 0 0 0 4. C 0 0 1 0 2 0 0 0 1 0 0 0 0 5. C 0 0 0 2 0 1 0 1 0 0 0 0 0 6. C 0 0 0 0 1 0 3 0 0 0 0 0 0 7. C 0 1 0 0 0 3 0 0 0 0 0 0 0 8. H 0 0 0 0 1 0 0 0 0 0 0 0 0 9. H 0 0 0 1 0 0 0 0 0 0 0 0 0 10. H 0 0 1 0 0 0 0 0 0 0 0 0 0 11. F 1 0 0 0 0 0 0 0 0 0 3 0 0 12. F 1 0 0 0 0 0 0 0 0 0 0 3 0 13. F 1 0 0 0 0 0 0 0 0 0 0 0 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 17.73 2 16.24 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7) 3 3.99 C 1- F 11, ( C 1- F 12), ( F 11), F 12 4 3.99 C 1- F 11, ( C 1- F 13), ( F 11), F 13 5 3.89 ( C 1- F 11), C 1- F 12, F 11, ( F 12) 6 3.89 ( C 1- F 11), C 1- F 13, F 11, ( F 13) 7 3.83 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- C 7), ( C 6- C 7), C 4 8 3.33 ( C 1- F 12), C 1- F 13, F 12, ( F 13) 9 3.33 C 1- F 12, ( C 1- F 13), ( F 12), F 13 10 3.23 ( C 2- C 3), ( C 2- C 3), C 2- C 7, C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 6- C 7), C 6 11 2.99 ( C 2- C 3), ( C 2- C 3), C 2- C 7, C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 6- C 7), C 3 12 2.92 ( C 1- C 2), C 1- F 11, C 2, ( F 11) 13 2.69 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- C 7), ( C 6- C 7), C 7 14 2.51 C 1- F 11, ( C 1- F 13), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( F 11), F 13 15 2.51 C 1- F 11, ( C 1- F 12), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( F 11), F 12 16 2.41 ( C 1- F 11), C 1- F 13, ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), F 11, ( F 13) 17 2.41 ( C 1- F 11), C 1- F 12, ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), F 11, ( F 12) 18 2.26 C 2- C 3, ( C 2- C 7), ( C 3- H 10), H 10 19 2.07 C 4- C 5, ( C 4- H 9), ( C 5- C 6), H 9 20 1.85 C 1- F 12, ( C 1- F 13), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( F 12), F 13 21 1.85 ( C 1- F 12), C 1- F 13, ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), F 12, ( F 13) 22 1.59 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 23 1.44 ( C 1- C 2), C 1- F 11, ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 2, ( F 11) 24 1.10 C 2- C 3, ( C 2- C 7), ( C 3- H 10), C 7 25 1.10 C 4- C 5, ( C 4- H 9), ( C 5- C 6), C 6 26 1.03 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- C 7), ( C 6- C 7), C 7 27 0.94 ( C 3- C 4), C 4- C 5, ( C 5- H 8), H 8 28 0.85 ( C 1- C 2), ( C 2- C 3), C 2- C 7, C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 6- C 7), C 1 29 0.67 ( C 3- C 4), C 4- C 5, ( C 5- H 8), C 3 30 0.45 ( C 1- C 2), ( C 2- C 7), C 1, C 2 31 0.44 ( C 2- C 3), ( C 2- C 3), C 2- C 7, C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 6- C 7), C 6 32 0.23 ( C 1- C 2), ( C 2- C 3), C 2- C 7, C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 6- C 7), C 1 33 0.22 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5- H 8), ( C 6- C 7), ( C 6- C 7), H 8 others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0312 0.9253 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.8792 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0461 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.9253 0.0481 1.5156 0.0000 0.0000 0.0000 1.5065 0.0000 0.0000 c 0.8792 --- 1.4199 0.0000 0.0000 0.0000 1.4262 0.0000 0.0000 i 0.0461 --- 0.0957 0.0000 0.0000 0.0000 0.0803 0.0000 0.0000 3. C t 0.0000 1.5156 0.0367 1.4353 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.4199 --- 1.4228 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0957 --- 0.0125 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.4353 0.0383 1.5049 0.0000 0.0000 0.0000 0.9684 c 0.0000 0.0000 1.4228 --- 1.4589 0.0000 0.0000 0.0000 0.7243 i 0.0000 0.0000 0.0125 --- 0.0460 0.0000 0.0000 0.0000 0.2441 5. C t 0.0000 0.0000 0.0000 1.5049 0.0000 1.5134 0.0000 0.9817 0.0000 c 0.0000 0.0000 0.0000 1.4589 --- 1.4766 0.0000 0.7214 0.0000 i 0.0000 0.0000 0.0000 0.0460 --- 0.0368 0.0000 0.2602 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.5134 0.0477 2.3776 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.4766 --- 2.3085 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0368 --- 0.0691 0.0000 0.0000 7. C t 0.0000 1.5065 0.0000 0.0000 0.0000 2.3776 0.0483 0.0000 0.0000 c 0.0000 1.4262 0.0000 0.0000 0.0000 2.3085 --- 0.0000 0.0000 i 0.0000 0.0803 0.0000 0.0000 0.0000 0.0691 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.9817 0.0000 0.0000 0.0116 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7214 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2602 0.0000 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.9684 0.0000 0.0000 0.0000 0.0000 0.0207 c 0.0000 0.0000 0.0000 0.7243 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.2441 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.9663 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2534 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. F t 1.0476 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.4720 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.5756 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. F t 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.4744 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.5236 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. F t 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.4744 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.5236 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 ---- ------ ------ ------ ------ 1. C t 0.0000 1.0476 0.9980 0.9980 c 0.0000 0.4720 0.4744 0.4744 i 0.0000 0.5756 0.5236 0.5236 2. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 3. C t 0.9663 0.0000 0.0000 0.0000 c 0.7129 0.0000 0.0000 0.0000 i 0.2534 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 10. H t 0.0226 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 11. F t 0.0000 2.9524 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 12. F t 0.0000 0.0000 3.0020 0.0000 c 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 --- 0.0000 13. F t 0.0000 0.0000 0.0000 3.0020 c 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9688 2.3001 1.6688 8.0000 2. C 3.9474 3.7253 0.2221 7.9910 3. C 3.9172 3.5556 0.3617 7.9078 4. C 3.9086 3.6059 0.3026 7.8937 5. C 4.0000 3.6570 0.3430 8.0000 6. C 3.8910 3.7851 0.1059 7.8773 7. C 3.8841 3.7347 0.1494 7.8648 8. H 0.9817 0.7214 0.2602 1.9865 9. H 0.9684 0.7243 0.2441 1.9780 10. H 0.9663 0.7129 0.2534 1.9779 11. F 1.0476 0.4720 0.5756 8.0000 12. F 0.9980 0.4744 0.5236 8.0000 13. F 0.9980 0.4744 0.5236 8.0000 $NRTSTR STR ! Wgt=17.73%; rhoNL=1.65582; D(0)=0.10306 LONE 11 3 12 3 13 3 END BOND S 1 2 S 1 11 S 1 12 S 1 13 D 2 3 S 2 7 S 3 4 S 3 10 D 4 5 S 4 9 S 5 6 S 5 8 T 6 7 END END STR ! Wgt=16.24%; rhoNL=1.85153; D(0)=0.10897 LONE 11 3 12 3 13 3 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 D 2 7 D 3 4 S 3 10 S 4 5 S 4 9 D 5 6 S 5 8 D 6 7 END END STR ! Wgt=3.99%; rhoNL=2.13537; D(0)=0.11702 LONE 11 2 12 4 13 3 END BOND S 1 2 D 1 11 S 1 13 D 2 3 S 2 7 S 3 4 S 3 10 D 4 5 S 4 9 S 5 6 S 5 8 T 6 7 END END STR ! Wgt=3.99%; rhoNL=2.13537; D(0)=0.11702 LONE 11 2 12 3 13 4 END BOND S 1 2 D 1 11 S 1 12 D 2 3 S 2 7 S 3 4 S 3 10 D 4 5 S 4 9 S 5 6 S 5 8 T 6 7 END END STR ! Wgt=3.89%; rhoNL=2.14867; D(0)=0.11739 LONE 11 4 12 2 13 3 END BOND S 1 2 D 1 12 S 1 13 D 2 3 S 2 7 S 3 4 S 3 10 D 4 5 S 4 9 S 5 6 S 5 8 T 6 7 END END STR ! Wgt=3.89%; rhoNL=2.14867; D(0)=0.11739 LONE 11 4 12 3 13 2 END BOND S 1 2 S 1 12 D 1 13 D 2 3 S 2 7 S 3 4 S 3 10 D 4 5 S 4 9 S 5 6 S 5 8 T 6 7 END END STR ! Wgt=3.83%; rhoNL=3.60077; D(0)=0.15195 LONE 4 1 11 3 12 3 13 3 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 D 2 7 D 3 4 S 3 10 S 4 9 T 5 6 S 5 8 S 6 7 END END STR ! Wgt=3.33%; rhoNL=2.16088; D(0)=0.11772 LONE 11 3 12 4 13 2 END BOND S 1 2 S 1 11 D 1 13 D 2 3 S 2 7 S 3 4 S 3 10 D 4 5 S 4 9 S 5 6 S 5 8 T 6 7 END END STR ! Wgt=3.33%; rhoNL=2.16088; D(0)=0.11772 LONE 11 3 12 2 13 4 END BOND S 1 2 S 1 11 D 1 12 D 2 3 S 2 7 S 3 4 S 3 10 D 4 5 S 4 9 S 5 6 S 5 8 T 6 7 END END STR ! Wgt=3.23%; rhoNL=3.61373; D(0)=0.15222 LONE 6 1 11 3 12 3 13 3 END BOND S 1 2 S 1 11 S 1 12 S 1 13 T 2 7 D 3 4 S 3 10 S 4 5 S 4 9 D 5 6 S 5 8 S 6 7 END END STR ! Wgt=2.99%; rhoNL=3.57832; D(0)=0.15147 LONE 3 1 11 3 12 3 13 3 END BOND S 1 2 S 1 11 S 1 12 S 1 13 T 2 7 D 3 4 S 3 10 S 4 5 S 4 9 D 5 6 S 5 8 S 6 7 END END STR ! Wgt=2.92%; rhoNL=2.61172; D(0)=0.12941 LONE 2 1 11 2 12 3 13 3 END BOND D 1 11 S 1 12 S 1 13 D 2 3 S 2 7 S 3 4 S 3 10 D 4 5 S 4 9 S 5 6 S 5 8 T 6 7 END END STR ! Wgt=2.69%; rhoNL=3.56018; D(0)=0.15109 LONE 7 1 11 3 12 3 13 3 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 D 2 7 D 3 4 S 3 10 S 4 9 T 5 6 S 5 8 S 6 7 END END STR ! Wgt=2.51%; rhoNL=2.33109; D(0)=0.12227 LONE 11 2 12 3 13 4 END BOND S 1 2 D 1 11 S 1 12 S 2 3 D 2 7 D 3 4 S 3 10 S 4 5 S 4 9 D 5 6 S 5 8 D 6 7 END END STR ! Wgt=2.51%; rhoNL=2.33109; D(0)=0.12227 LONE 11 2 12 4 13 3 END BOND S 1 2 D 1 11 S 1 13 S 2 3 D 2 7 D 3 4 S 3 10 S 4 5 S 4 9 D 5 6 S 5 8 D 6 7 END END STR ! Wgt=2.41%; rhoNL=2.34438; D(0)=0.12262 LONE 11 4 12 3 13 2 END BOND S 1 2 S 1 12 D 1 13 S 2 3 D 2 7 D 3 4 S 3 10 S 4 5 S 4 9 D 5 6 S 5 8 D 6 7 END END STR ! Wgt=2.41%; rhoNL=2.34438; D(0)=0.12262 LONE 11 4 12 2 13 3 END BOND S 1 2 D 1 12 S 1 13 S 2 3 D 2 7 D 3 4 S 3 10 S 4 5 S 4 9 D 5 6 S 5 8 D 6 7 END END STR ! Wgt=2.26%; rhoNL=3.57547; D(0)=0.15141 LONE 10 1 11 3 12 3 13 3 END BOND S 1 2 S 1 11 S 1 12 S 1 13 T 2 3 S 3 4 D 4 5 S 4 9 S 5 6 S 5 8 T 6 7 END END STR ! Wgt=2.07%; rhoNL=3.58861; D(0)=0.15169 LONE 9 1 11 3 12 3 13 3 END BOND S 1 2 S 1 11 S 1 12 S 1 13 D 2 3 S 2 7 S 3 4 S 3 10 T 4 5 S 5 8 T 6 7 END END STR ! Wgt=1.85%; rhoNL=2.35659; D(0)=0.12293 LONE 11 3 12 2 13 4 END BOND S 1 2 S 1 11 D 1 12 S 2 3 D 2 7 D 3 4 S 3 10 S 4 5 S 4 9 D 5 6 S 5 8 D 6 7 END END STR ! Wgt=1.85%; rhoNL=2.35659; D(0)=0.12293 LONE 11 3 12 4 13 2 END BOND S 1 2 S 1 11 D 1 13 S 2 3 D 2 7 D 3 4 S 3 10 S 4 5 S 4 9 D 5 6 S 5 8 D 6 7 END END STR ! Wgt=1.59%; rhoNL=3.52887; D(0)=0.15042 LONE 1 1 11 3 12 3 13 3 END BOND S 1 11 S 1 12 S 1 13 T 2 3 S 2 7 S 3 10 D 4 5 S 4 9 S 5 6 S 5 8 T 6 7 END END STR ! Wgt=1.44%; rhoNL=2.80743; D(0)=0.13417 LONE 2 1 11 2 12 3 13 3 END BOND D 1 11 S 1 12 S 1 13 S 2 3 D 2 7 D 3 4 S 3 10 S 4 5 S 4 9 D 5 6 S 5 8 D 6 7 END END STR ! Wgt=1.10%; rhoNL=3.36684; D(0)=0.14693 LONE 7 1 11 3 12 3 13 3 END BOND S 1 2 S 1 11 S 1 12 S 1 13 T 2 3 S 3 4 D 4 5 S 4 9 S 5 6 S 5 8 T 6 7 END END STR ! Wgt=1.10%; rhoNL=3.35608; D(0)=0.14670 LONE 6 1 11 3 12 3 13 3 END BOND S 1 2 S 1 11 S 1 12 S 1 13 D 2 3 S 2 7 S 3 4 S 3 10 T 4 5 S 5 8 T 6 7 END END STR ! Wgt=1.03%; rhoNL=3.75263; D(0)=0.15512 LONE 7 1 11 3 12 3 13 3 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 D 2 7 D 3 4 S 3 10 S 4 9 T 5 6 S 5 8 S 6 7 END END $END NBO analysis completed in 3.82 CPU seconds (4 wall seconds) Maximum scratch memory used by NBO was 52445750 words (400.13 MB) Maximum scratch memory used by G16NBO was 45885 words (0.35 MB) Opening RunExU unformatted file "/scratch/webmo-13362/574856/Gau-28317.EUF" Read unf file /scratch/webmo-13362/574856/Gau-28317.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C7H3F3 2-trifluoromethylbenzene 2 NAtoms= 13 NBasis= 156 NBsUse= 156 ICharg= 0 Multip= 1 NE= 72 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 13 LenBuf= 4000 NRI=1 N= 13 Recovered energy= -567.945643997 dipole= 0.470074185642 1.149203182767 0.000000000000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C7H3F3\BESSELMAN\17-Feb-2021\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ C7H3F3 2-trifluoromethylbenzene 2\\0,1\C\C,1,1.503228655\C,2,1.4105493 81,1,123.3214861\C,3,1.405880549,2,121.9794153,1,180.,0\C,4,1.41292212 6,3,122.4166545,2,0.,0\C,5,1.380593973,4,109.7019668,3,0.,0\C,2,1.3886 6918,3,112.1499381,4,0.,0\H,5,1.084383496,6,127.533427,7,180.,0\H,4,1. 087378405,3,118.9029163,2,180.,0\H,3,1.08562359,4,119.2893027,5,180.,0 \F,1,1.350819145,2,111.6669248,3,0.,0\F,1,1.349642859,2,111.3671549,3, 120.3216978,0\F,1,1.349642859,2,111.3671549,3,-120.3216978,0\\Version= ES64L-G16RevC.01\State=1-A'\HF=-567.945644\RMSD=5.536e-09\Dipole=0.599 619,0.,1.0872418\Quadrupole=0.1279577,-2.7509779,2.6230201,0.,1.282174 7,0.\PG=CS [SG(C7H3F1),X(F2)]\\@ The archive entry for this job was punched. THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 2 minutes 6.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 11.6 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 17 05:51:36 2021.