Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/609275/Gau-13405.inp" -scrdir="/scratch/webmo-5066/609275/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 13406. Copyright (c) 1988-2017, 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). 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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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 11-Mar-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=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=2/1,7; 99/5=1,9=1/99; ---- C6H4 ---- 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 1 B5 2 A4 3 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 2 B8 1 A7 6 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.37574 B2 1.38986 B3 1.37574 B4 1.30527 B5 1.30527 B6 1.10179 B7 1.10398 B8 1.10398 B9 1.10179 A1 127.51568 A2 127.51568 A3 96.98477 A4 96.98477 A5 131.09251 A6 116.80873 A7 115.67558 A8 131.09251 D1 0. D2 0. D3 0. D4 -180. D5 180. D6 -180. D7 180. 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 1.375737 3 6 0 1.102418 0.000000 2.222131 4 6 0 2.431473 0.000000 1.866792 5 6 0 2.250178 0.000000 0.574174 6 6 0 1.295582 0.000000 -0.158728 7 1 0 3.345553 0.000000 2.481929 8 1 0 0.897315 0.000000 3.306890 9 1 0 -0.994974 0.000000 1.854063 10 1 0 -0.830362 0.000000 -0.724180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375737 0.000000 3 C 2.480563 1.389860 0.000000 4 C 3.065448 2.480563 1.375737 0.000000 5 C 2.322279 2.388683 2.008262 1.305270 0.000000 6 C 1.305270 2.008262 2.388683 2.322279 1.203494 7 H 4.165657 3.523690 2.258130 1.101788 2.199858 8 H 3.426470 2.129443 1.103979 2.104168 3.049258 9 H 2.104168 1.103979 2.129443 3.426470 3.488428 10 H 1.101788 2.258130 3.523690 4.165657 3.342970 6 7 8 9 10 6 C 0.000000 7 H 3.342970 0.000000 8 H 3.488428 2.583492 0.000000 9 H 3.049258 4.385703 2.385679 0.000000 10 H 2.199858 5.264732 4.385703 2.583492 0.000000 Stoichiometry C6H4 Framework group C2V[SGV(C6H4)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.532724 -0.153290 2 6 0 0.000000 0.694930 0.937926 3 6 0 -0.000000 -0.694930 0.937926 4 6 0 -0.000000 -1.532724 -0.153290 5 6 0 -0.000000 -0.601747 -1.068173 6 6 0 0.000000 0.601747 -1.068173 7 1 0 -0.000000 -2.632366 -0.222027 8 1 0 -0.000000 -1.192839 1.923246 9 1 0 0.000000 1.192839 1.923246 10 1 0 0.000000 2.632366 -0.222027 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9501754 5.4052599 3.3700144 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 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 **** There are 37 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 37 symmetry adapted cartesian basis functions of B2 symmetry. There are 37 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 194.4937750284 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 98 RedAO= T EigKep= 5.75D-04 NBF= 37 12 12 37 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 37 12 12 37 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) Virtual (B2) (B1) (A2) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (B1) (A1) (B1) (B2) (A2) (B1) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (B2) (A1) (A2) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (A2) (B2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=14937043. 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) = -230.858285484 A.U. after 13 cycles NFock= 13 Conv=0.18D-08 -V/T= 2.0058 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) Virtual (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (B1) (B2) (A2) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (A2) (B2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.21299 -10.21298 -10.19629 -10.19572 -10.17288 Alpha occ. eigenvalues -- -10.17042 -0.90413 -0.79098 -0.72363 -0.62868 Alpha occ. eigenvalues -- -0.57257 -0.51574 -0.49153 -0.45724 -0.40162 Alpha occ. eigenvalues -- -0.39151 -0.37076 -0.27901 -0.24643 -0.23987 Alpha virt. eigenvalues -- -0.01542 -0.01535 0.03605 0.10526 0.12340 Alpha virt. eigenvalues -- 0.16430 0.17618 0.20309 0.28638 0.28684 Alpha virt. eigenvalues -- 0.34687 0.38554 0.48531 0.51075 0.52502 Alpha virt. eigenvalues -- 0.52748 0.55446 0.56889 0.57221 0.58369 Alpha virt. eigenvalues -- 0.59285 0.65041 0.65415 0.66285 0.67277 Alpha virt. eigenvalues -- 0.67409 0.76224 0.77585 0.82332 0.84236 Alpha virt. eigenvalues -- 0.86009 0.86995 0.92053 0.93772 0.94250 Alpha virt. eigenvalues -- 1.03355 1.14145 1.20485 1.22551 1.26410 Alpha virt. eigenvalues -- 1.27229 1.32032 1.35367 1.46396 1.47891 Alpha virt. eigenvalues -- 1.59257 1.60377 1.64383 1.78264 1.78673 Alpha virt. eigenvalues -- 1.82740 1.88814 2.04983 2.14044 2.14663 Alpha virt. eigenvalues -- 2.17853 2.22089 2.26774 2.26934 2.28670 Alpha virt. eigenvalues -- 2.28919 2.47760 2.55293 2.55445 2.61849 Alpha virt. eigenvalues -- 2.74559 2.82981 2.86373 2.86668 2.95734 Alpha virt. eigenvalues -- 3.25793 3.48657 4.08188 4.15948 4.20777 Alpha virt. eigenvalues -- 4.33038 4.46550 4.70385 Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -10.21299 -10.21298 -10.19629 -10.19572 -10.17288 1 1 C 1S 0.70185 0.70178 -0.01336 -0.01306 -0.00951 2 2S 0.03564 0.03538 -0.00102 -0.00124 -0.00104 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00048 -0.00052 0.00023 0.00020 0.00026 5 2PZ -0.00020 -0.00018 -0.00023 -0.00019 0.00025 6 3S -0.01763 -0.01202 0.00303 0.00963 0.00363 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00632 0.00289 -0.00101 -0.00525 -0.00168 9 3PZ -0.00019 0.00002 0.00086 0.00061 -0.00059 10 4XX -0.00678 -0.00687 0.00003 -0.00006 -0.00005 11 4YY -0.00641 -0.00639 -0.00002 -0.00007 0.00011 12 4ZZ -0.00664 -0.00666 -0.00014 -0.00030 -0.00026 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00012 0.00010 0.00008 0.00012 -0.00001 16 2 C 1S 0.01266 0.01307 0.70171 0.70206 0.00020 17 2S 0.00010 0.00035 0.03482 0.03573 -0.00020 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00013 -0.00006 0.00021 -0.00036 0.00006 20 2PZ 0.00024 0.00020 -0.00028 -0.00036 0.00007 21 3S 0.00883 0.00374 -0.00724 -0.01957 -0.00022 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00023 0.00093 -0.00075 0.00337 -0.00054 24 3PZ -0.00439 -0.00124 0.00087 0.00474 -0.00069 25 4XX -0.00030 -0.00022 -0.00693 -0.00664 -0.00012 26 4YY -0.00029 -0.00026 -0.00680 -0.00611 0.00001 27 4ZZ -0.00044 -0.00040 -0.00674 -0.00638 -0.00003 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.00000 0.00004 -0.00009 -0.00020 -0.00001 31 3 C 1S -0.01266 0.01307 0.70171 -0.70206 0.00020 32 2S -0.00010 0.00035 0.03482 -0.03573 -0.00020 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00013 0.00006 -0.00021 -0.00036 -0.00006 35 2PZ -0.00024 0.00020 -0.00028 0.00036 0.00007 36 3S -0.00883 0.00374 -0.00724 0.01957 -0.00022 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00023 -0.00093 0.00075 0.00337 0.00054 39 3PZ 0.00439 -0.00124 0.00087 -0.00474 -0.00069 40 4XX 0.00030 -0.00022 -0.00693 0.00664 -0.00012 41 4YY 0.00029 -0.00026 -0.00680 0.00611 0.00001 42 4ZZ 0.00044 -0.00040 -0.00674 0.00638 -0.00003 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.00000 -0.00004 0.00009 -0.00020 0.00001 46 4 C 1S -0.70185 0.70178 -0.01336 0.01306 -0.00951 47 2S -0.03564 0.03538 -0.00102 0.00124 -0.00104 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.00048 0.00052 -0.00023 0.00020 -0.00026 50 2PZ 0.00020 -0.00018 -0.00023 0.00019 0.00025 51 3S 0.01763 -0.01202 0.00303 -0.00963 0.00363 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00632 -0.00289 0.00101 -0.00525 0.00168 54 3PZ 0.00019 0.00002 0.00086 -0.00061 -0.00059 55 4XX 0.00678 -0.00687 0.00003 0.00006 -0.00005 56 4YY 0.00641 -0.00639 -0.00002 0.00007 0.00011 57 4ZZ 0.00664 -0.00666 -0.00014 0.00030 -0.00026 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00012 -0.00010 -0.00008 0.00012 0.00001 61 5 C 1S -0.00853 0.00907 -0.00045 0.00006 0.70138 62 2S 0.00011 0.00003 -0.00018 -0.00017 0.03549 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY -0.00017 0.00021 0.00001 -0.00002 -0.00006 65 2PZ 0.00028 -0.00029 0.00004 -0.00001 0.00044 66 3S -0.00993 0.00453 0.00014 0.00468 -0.00707 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00108 -0.00123 0.00013 -0.00082 0.00048 69 3PZ -0.00372 0.00134 0.00016 0.00208 -0.00176 70 4XX 0.00023 -0.00022 -0.00007 -0.00003 -0.00741 71 4YY 0.00041 -0.00025 0.00001 0.00002 -0.00649 72 4ZZ 0.00046 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0.74757 6 3S 0.52046 7 3PX 0.40648 8 3PY 0.17143 9 3PZ 0.22704 10 4XX -0.02450 11 4YY 0.02181 12 4ZZ -0.00489 13 4XY 0.00496 14 4XZ 0.00594 15 4YZ 0.01463 16 2 C 1S 1.99193 17 2S 0.71589 18 2PX 0.58855 19 2PY 0.74995 20 2PZ 0.73488 21 3S 0.51922 22 3PX 0.42905 23 3PY 0.17073 24 3PZ 0.22246 25 4XX -0.02465 26 4YY 0.00489 27 4ZZ 0.01033 28 4XY 0.00562 29 4XZ 0.00403 30 4YZ 0.01399 31 3 C 1S 1.99193 32 2S 0.71589 33 2PX 0.58855 34 2PY 0.74995 35 2PZ 0.73488 36 3S 0.51922 37 3PX 0.42905 38 3PY 0.17073 39 3PZ 0.22246 40 4XX -0.02465 41 4YY 0.00489 42 4ZZ 0.01033 43 4XY 0.00562 44 4XZ 0.00403 45 4YZ 0.01399 46 4 C 1S 1.99191 47 2S 0.71321 48 2PX 0.58321 49 2PY 0.77704 50 2PZ 0.74757 51 3S 0.52046 52 3PX 0.40648 53 3PY 0.17143 54 3PZ 0.22704 55 4XX -0.02450 56 4YY 0.02181 57 4ZZ -0.00489 58 4XY 0.00496 59 4XZ 0.00594 60 4YZ 0.01463 61 5 C 1S 1.99215 62 2S 0.70983 63 2PX 0.60823 64 2PY 0.85211 65 2PZ 0.64128 66 3S 0.48034 67 3PX 0.35026 68 3PY 0.03801 69 3PZ 0.31213 70 4XX -0.02321 71 4YY 0.00740 72 4ZZ -0.01127 73 4XY 0.00913 74 4XZ 0.00455 75 4YZ 0.01216 76 6 C 1S 1.99215 77 2S 0.70983 78 2PX 0.60823 79 2PY 0.85211 80 2PZ 0.64128 81 3S 0.48034 82 3PX 0.35026 83 3PY 0.03801 84 3PZ 0.31213 85 4XX -0.02321 86 4YY 0.00740 87 4ZZ -0.01127 88 4XY 0.00913 89 4XZ 0.00455 90 4YZ 0.01216 91 7 H 1S 0.51997 92 2S 0.32135 93 8 H 1S 0.52929 94 2S 0.35314 95 9 H 1S 0.52929 96 2S 0.35314 97 10 H 1S 0.51997 98 2S 0.32135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.866729 0.547907 -0.031886 -0.016861 -0.078373 0.577259 2 C 0.547907 4.967658 0.618463 -0.031886 -0.113272 -0.096938 3 C -0.031886 0.618463 4.967658 0.547907 -0.096938 -0.113272 4 C -0.016861 -0.031886 0.547907 4.866729 0.577259 -0.078373 5 C -0.078373 -0.113272 -0.096938 0.577259 4.865579 0.835042 6 C 0.577259 -0.096938 -0.113272 -0.078373 0.835042 4.865579 7 H -0.000077 0.002586 -0.045665 0.345780 -0.032753 0.006167 8 H 0.004056 -0.038342 0.326353 -0.058235 0.013493 0.006877 9 H -0.058235 0.326353 -0.038342 0.004056 0.006877 0.013493 10 H 0.345780 -0.045665 0.002586 -0.000077 0.006167 -0.032753 7 8 9 10 1 C -0.000077 0.004056 -0.058235 0.345780 2 C 0.002586 -0.038342 0.326353 -0.045665 3 C -0.045665 0.326353 -0.038342 0.002586 4 C 0.345780 -0.058235 0.004056 -0.000077 5 C -0.032753 0.013493 0.006877 0.006167 6 C 0.006167 0.006877 0.013493 -0.032753 7 H 0.566020 -0.000751 0.000005 0.000015 8 H -0.000751 0.629510 -0.000535 0.000005 9 H 0.000005 -0.000535 0.629510 -0.000751 10 H 0.000015 0.000005 -0.000751 0.566020 Mulliken charges: 1 1 C -0.156299 2 C -0.136862 3 C -0.136862 4 C -0.156299 5 C 0.016919 6 C 0.016919 7 H 0.158675 8 H 0.117568 9 H 0.117568 10 H 0.158675 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002376 2 C -0.019295 3 C -0.019295 4 C 0.002376 5 C 0.016919 6 C 0.016919 Electronic spatial extent (au): = 383.8784 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.9802 Tot= 0.9802 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0113 YY= -27.0758 ZZ= -35.0642 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2942 YY= 5.6413 ZZ= -2.3471 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 7.6886 XYY= 0.0000 XXY= -0.0000 XXZ= -0.2240 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.3052 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -36.5799 YYYY= -246.7543 ZZZZ= -201.5710 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -59.6147 XXZZ= -41.5901 YYZZ= -81.1031 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.944937750284D+02 E-N=-9.240311936659D+02 KE= 2.295244572021D+02 Symmetry A1 KE= 1.159406379536D+02 Symmetry A2 KE= 2.275109698192D+00 Symmetry B1 KE= 4.348891264454D+00 Symmetry B2 KE= 1.069598182859D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -10.212989 15.878080 2 (A1)--O -10.212985 15.877228 3 (A1)--O -10.196294 15.873785 4 (B2)--O -10.195723 15.885101 5 (A1)--O -10.172881 15.853028 6 (B2)--O -10.170416 15.888283 7 (A1)--O -0.904129 1.594538 8 (B2)--O -0.790981 1.725497 9 (A1)--O -0.723633 1.800319 10 (A1)--O -0.628682 1.609991 11 (B2)--O -0.572569 1.533660 12 (A1)--O -0.515737 1.139760 13 (B2)--O -0.491530 1.197433 14 (A1)--O -0.457237 1.489152 15 (B1)--O -0.401620 0.970019 16 (A1)--O -0.391514 1.335986 17 (B2)--O -0.370757 1.371854 18 (A2)--O -0.279012 1.137555 19 (B1)--O -0.246432 1.204427 20 (A1)--O -0.239866 1.396533 21 (B2)--V -0.015421 1.540384 22 (B1)--V -0.015347 1.364714 23 (A2)--V 0.036047 1.425887 24 (A1)--V 0.105260 1.006409 25 (B2)--V 0.123402 1.059767 26 (A1)--V 0.164304 1.078475 27 (B2)--V 0.176185 1.237889 28 (A2)--V 0.203091 1.658250 29 (B2)--V 0.286377 1.433926 30 (A1)--V 0.286843 1.510174 31 (A1)--V 0.346874 1.437515 32 (B2)--V 0.385539 1.667815 33 (A1)--V 0.485309 1.750718 34 (B1)--V 0.510747 1.908980 35 (A1)--V 0.525020 1.491711 36 (B2)--V 0.527479 2.319413 37 (A1)--V 0.554464 2.095486 38 (B2)--V 0.568893 2.049944 39 (A2)--V 0.572208 1.983960 40 (B1)--V 0.583690 1.935954 41 (A1)--V 0.592851 1.736460 42 (B2)--V 0.650414 2.419750 43 (B1)--V 0.654152 2.151264 44 (A1)--V 0.662846 2.058885 45 (B2)--V 0.672766 1.883217 46 (A2)--V 0.674088 2.190005 47 (B2)--V 0.762240 2.011951 48 (A2)--V 0.775852 2.310158 49 (A1)--V 0.823323 2.524655 50 (B2)--V 0.842363 2.682444 51 (B2)--V 0.860094 3.021518 52 (A1)--V 0.869950 2.333184 53 (A1)--V 0.920527 2.392635 54 (A1)--V 0.937723 2.269920 55 (B2)--V 0.942504 2.750701 56 (B2)--V 1.033545 2.590001 57 (A1)--V 1.141452 2.353627 58 (B2)--V 1.204848 2.567879 59 (B2)--V 1.225511 2.902712 60 (A1)--V 1.264095 2.428082 61 (B1)--V 1.272290 2.452028 62 (B1)--V 1.320320 2.509809 63 (B2)--V 1.353667 2.443637 64 (A2)--V 1.463956 2.672922 65 (B1)--V 1.478909 2.693977 66 (A1)--V 1.592566 2.855901 67 (A2)--V 1.603768 2.834320 68 (B1)--V 1.643831 2.828079 69 (B2)--V 1.782637 2.992331 70 (A1)--V 1.786726 3.193691 71 (A1)--V 1.827404 3.186805 72 (B2)--V 1.888143 3.510932 73 (A1)--V 2.049835 3.592692 74 (B2)--V 2.140443 3.601327 75 (A2)--V 2.146633 3.330545 76 (A1)--V 2.178527 3.645067 77 (B1)--V 2.220893 3.469988 78 (A1)--V 2.267743 3.580476 79 (B1)--V 2.269341 3.582183 80 (B2)--V 2.286702 3.866205 81 (A2)--V 2.289187 3.528072 82 (B2)--V 2.477595 3.928074 83 (A1)--V 2.552929 4.362328 84 (A2)--V 2.554447 3.851239 85 (B2)--V 2.618485 4.020744 86 (A1)--V 2.745587 4.791420 87 (A1)--V 2.829807 4.750222 88 (B2)--V 2.863728 4.932191 89 (A2)--V 2.866685 4.217053 90 (B2)--V 2.957339 5.037140 91 (B2)--V 3.257934 5.362230 92 (B2)--V 3.486573 6.143227 93 (A1)--V 4.081882 10.162115 94 (B2)--V 4.159479 10.117525 95 (A1)--V 4.207773 10.181098 96 (A1)--V 4.330380 10.184664 97 (B2)--V 4.465497 10.319071 98 (B2)--V 4.703845 10.411080 Total kinetic energy from orbitals= 2.295244572021D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C6H4 Storage needed: 29288 in NPA, 38825 in NBO ( 104857020 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99862 -10.05419 2 C 1 S Val( 2S) 0.96788 -0.15579 3 C 1 S Ryd( 3S) 0.00156 1.14004 4 C 1 S Ryd( 4S) 0.00004 3.99963 5 C 1 px Val( 2p) 0.99010 -0.11253 6 C 1 px Ryd( 3p) 0.00074 0.58988 7 C 1 py Val( 2p) 1.23381 -0.08055 8 C 1 py Ryd( 3p) 0.00426 1.03931 9 C 1 pz Val( 2p) 1.05205 -0.05281 10 C 1 pz Ryd( 3p) 0.00651 0.58971 11 C 1 dxy Ryd( 3d) 0.00095 1.89074 12 C 1 dxz Ryd( 3d) 0.00047 1.91824 13 C 1 dyz Ryd( 3d) 0.00095 2.50284 14 C 1 dx2y2 Ryd( 3d) 0.00082 2.38611 15 C 1 dz2 Ryd( 3d) 0.00083 2.27222 16 C 2 S Cor( 1S) 1.99908 -10.04866 17 C 2 S Val( 2S) 0.96314 -0.17013 18 C 2 S Ryd( 3S) 0.00153 1.01132 19 C 2 S Ryd( 4S) 0.00009 4.17923 20 C 2 px Val( 2p) 1.03011 -0.10866 21 C 2 px Ryd( 3p) 0.00055 0.62249 22 C 2 py Val( 2p) 1.09233 -0.04052 23 C 2 py Ryd( 3p) 0.00405 0.78350 24 C 2 pz Val( 2p) 1.13687 -0.05684 25 C 2 pz Ryd( 3p) 0.00491 1.03963 26 C 2 dxy Ryd( 3d) 0.00048 1.93202 27 C 2 dxz Ryd( 3d) 0.00060 1.81106 28 C 2 dyz Ryd( 3d) 0.00095 2.41197 29 C 2 dx2y2 Ryd( 3d) 0.00047 2.39880 30 C 2 dz2 Ryd( 3d) 0.00111 2.26104 31 C 3 S Cor( 1S) 1.99908 -10.04866 32 C 3 S Val( 2S) 0.96314 -0.17013 33 C 3 S Ryd( 3S) 0.00153 1.01132 34 C 3 S Ryd( 4S) 0.00009 4.17923 35 C 3 px Val( 2p) 1.03011 -0.10866 36 C 3 px Ryd( 3p) 0.00055 0.62249 37 C 3 py Val( 2p) 1.09233 -0.04052 38 C 3 py Ryd( 3p) 0.00405 0.78350 39 C 3 pz Val( 2p) 1.13687 -0.05684 40 C 3 pz Ryd( 3p) 0.00491 1.03963 41 C 3 dxy Ryd( 3d) 0.00048 1.93202 42 C 3 dxz Ryd( 3d) 0.00060 1.81106 43 C 3 dyz Ryd( 3d) 0.00095 2.41197 44 C 3 dx2y2 Ryd( 3d) 0.00047 2.39880 45 C 3 dz2 Ryd( 3d) 0.00111 2.26104 46 C 4 S Cor( 1S) 1.99862 -10.05419 47 C 4 S Val( 2S) 0.96788 -0.15579 48 C 4 S Ryd( 3S) 0.00156 1.14004 49 C 4 S Ryd( 4S) 0.00004 3.99963 50 C 4 px Val( 2p) 0.99010 -0.11253 51 C 4 px Ryd( 3p) 0.00074 0.58988 52 C 4 py Val( 2p) 1.23381 -0.08055 53 C 4 py Ryd( 3p) 0.00426 1.03931 54 C 4 pz Val( 2p) 1.05205 -0.05281 55 C 4 pz Ryd( 3p) 0.00651 0.58971 56 C 4 dxy Ryd( 3d) 0.00095 1.89074 57 C 4 dxz Ryd( 3d) 0.00047 1.91824 58 C 4 dyz Ryd( 3d) 0.00095 2.50284 59 C 4 dx2y2 Ryd( 3d) 0.00082 2.38611 60 C 4 dz2 Ryd( 3d) 0.00083 2.27222 61 C 5 S Cor( 1S) 1.99802 -9.99680 62 C 5 S Val( 2S) 0.89857 -0.06618 63 C 5 S Ryd( 3S) 0.00172 1.42563 64 C 5 S Ryd( 4S) 0.00004 3.75679 65 C 5 px Val( 2p) 0.97394 -0.06410 66 C 5 px Ryd( 3p) 0.00063 0.64066 67 C 5 py Val( 2p) 1.12478 0.01716 68 C 5 py Ryd( 3p) 0.00378 0.86955 69 C 5 pz Val( 2p) 0.98233 -0.04573 70 C 5 pz Ryd( 3p) 0.00489 0.67958 71 C 5 dxy Ryd( 3d) 0.00066 2.12157 72 C 5 dxz Ryd( 3d) 0.00077 1.85751 73 C 5 dyz Ryd( 3d) 0.00115 2.56826 74 C 5 dx2y2 Ryd( 3d) 0.00045 2.68590 75 C 5 dz2 Ryd( 3d) 0.00074 2.24780 76 C 6 S Cor( 1S) 1.99802 -9.99680 77 C 6 S Val( 2S) 0.89857 -0.06618 78 C 6 S Ryd( 3S) 0.00172 1.42563 79 C 6 S Ryd( 4S) 0.00004 3.75679 80 C 6 px Val( 2p) 0.97394 -0.06410 81 C 6 px Ryd( 3p) 0.00063 0.64066 82 C 6 py Val( 2p) 1.12478 0.01716 83 C 6 py Ryd( 3p) 0.00378 0.86955 84 C 6 pz Val( 2p) 0.98233 -0.04573 85 C 6 pz Ryd( 3p) 0.00489 0.67958 86 C 6 dxy Ryd( 3d) 0.00066 2.12157 87 C 6 dxz Ryd( 3d) 0.00077 1.85751 88 C 6 dyz Ryd( 3d) 0.00115 2.56826 89 C 6 dx2y2 Ryd( 3d) 0.00045 2.68590 90 C 6 dz2 Ryd( 3d) 0.00074 2.24780 91 H 7 S Val( 1S) 0.74440 0.07009 92 H 7 S Ryd( 2S) 0.00092 0.54251 93 H 8 S Val( 1S) 0.76493 0.08545 94 H 8 S Ryd( 2S) 0.00141 0.59057 95 H 9 S Val( 1S) 0.76493 0.08545 96 H 9 S Ryd( 2S) 0.00141 0.59057 97 H 10 S Val( 1S) 0.74440 0.07009 98 H 10 S Ryd( 2S) 0.00092 0.54251 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.25958 1.99862 4.24383 0.01713 6.25958 C 2 -0.23629 1.99908 4.22245 0.01475 6.23629 C 3 -0.23629 1.99908 4.22245 0.01475 6.23629 C 4 -0.25958 1.99862 4.24383 0.01713 6.25958 C 5 0.00753 1.99802 3.97962 0.01483 5.99247 C 6 0.00753 1.99802 3.97962 0.01483 5.99247 H 7 0.25468 0.00000 0.74440 0.00092 0.74532 H 8 0.23366 0.00000 0.76493 0.00141 0.76634 H 9 0.23366 0.00000 0.76493 0.00141 0.76634 H 10 0.25468 0.00000 0.74440 0.00092 0.74532 ======================================================================= * Total * -0.00000 11.99145 27.91047 0.09808 40.00000 Natural Population -------------------------------------------------------- Core 11.99145 ( 99.9287% of 12) Valence 27.91047 ( 99.6802% of 28) Natural Minimal Basis 39.90192 ( 99.7548% of 40) Natural Rydberg Basis 0.09808 ( 0.2452% of 40) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.97)2p( 3.28)3p( 0.01) C 2 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 3 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 4 [core]2S( 0.97)2p( 3.28)3p( 0.01) C 5 [core]2S( 0.90)2p( 3.08)3p( 0.01) C 6 [core]2S( 0.90)2p( 3.08)3p( 0.01) H 7 1S( 0.74) H 8 1S( 0.76) H 9 1S( 0.76) H 10 1S( 0.74) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 36.67470 3.32530 6 11 0 3 3 4 0.46 2(2) 1.90 36.67470 3.32530 6 11 0 3 3 4 0.46 3(1) 1.80 36.67470 3.32530 6 11 0 3 3 4 0.46 4(2) 1.80 36.67470 3.32530 6 11 0 3 3 4 0.46 5(1) 1.70 37.31332 2.68668 6 12 0 2 2 4 0.44 6(2) 1.70 37.31332 2.68668 6 12 0 2 2 4 0.44 7(1) 1.60 37.98943 2.01057 6 13 0 1 1 4 0.44 8(2) 1.60 38.59163 1.40837 6 14 0 0 0 4 0.39 9(3) 1.60 38.63722 1.36278 6 14 0 0 0 4 0.46 10(4) 1.60 38.59163 1.40837 6 14 0 0 0 4 0.39 11(5) 1.60 38.63722 1.36278 6 14 0 0 0 4 0.46 12(6) 1.60 38.59163 1.40837 6 14 0 0 0 4 0.39 13(7) 1.60 38.63722 1.36278 6 14 0 0 0 4 0.46 14(8) 1.60 38.59163 1.40837 6 14 0 0 0 4 0.39 15(9) 1.60 38.63722 1.36278 6 14 0 0 0 4 0.46 16(1) 1.50 38.63722 1.36278 6 14 0 0 0 4 0.46 17(2) 1.50 38.59163 1.40837 6 14 0 0 0 4 0.39 18(3) 1.50 38.63722 1.36278 6 14 0 0 0 4 0.46 19(4) 1.50 38.59163 1.40837 6 14 0 0 0 4 0.39 20(5) 1.50 38.63722 1.36278 6 14 0 0 0 4 0.46 21(6) 1.50 38.59163 1.40837 6 14 0 0 0 4 0.39 22(7) 1.50 38.63722 1.36278 6 14 0 0 0 4 0.46 23(8) 1.50 38.59163 1.40837 6 14 0 0 0 4 0.39 24(9) 1.50 38.63722 1.36278 6 14 0 0 0 4 0.46 25(1) 1.60 38.63722 1.36278 6 14 0 0 0 4 0.46 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 -------------------------------------------------------- Core 11.99144 ( 99.929% of 12) Valence Lewis 26.64578 ( 95.163% of 28) ================== ============================ Total Lewis 38.63722 ( 96.593% of 40) ----------------------------------------------------- Valence non-Lewis 1.29801 ( 3.245% of 40) Rydberg non-Lewis 0.06477 ( 0.162% of 40) ================== ============================ Total non-Lewis 1.36278 ( 3.407% of 40) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.94494) BD ( 1) C 1 - C 2 ( 50.64%) 0.7116* C 1 s( 34.51%)p 1.90( 65.44%)d 0.00( 0.05%) -0.0007 0.5874 -0.0078 0.0005 0.0000 0.0000 -0.3972 0.0268 0.7036 0.0306 0.0000 0.0000 -0.0191 -0.0111 0.0042 ( 49.36%) 0.7026* C 2 s( 36.64%)p 1.73( 63.31%)d 0.00( 0.04%) 0.0003 0.6053 -0.0079 0.0029 0.0000 0.0000 0.5013 0.0367 -0.6168 0.0043 0.0000 0.0000 -0.0168 -0.0086 0.0096 2. (1.67370) BD ( 2) C 1 - C 2 ( 48.52%) 0.6966* C 1 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0109 0.0000 0.0000 0.0000 0.0000 -0.0305 0.0097 0.0000 0.0000 0.0000 ( 51.48%) 0.7175* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0059 0.0000 0.0000 0.0000 0.0000 0.0016 -0.0231 0.0000 0.0000 0.0000 3. (1.97460) BD ( 1) C 1 - C 6 ( 50.12%) 0.7079* C 1 s( 31.57%)p 2.17( 68.37%)d 0.00( 0.06%) -0.0001 0.5618 -0.0097 0.0015 0.0000 0.0000 -0.4247 0.0267 -0.7075 -0.0459 0.0000 0.0000 0.0206 -0.0090 0.0089 ( 49.88%) 0.7063* C 6 s( 49.78%)p 1.01( 50.18%)d 0.00( 0.04%) -0.0003 0.7055 -0.0006 -0.0009 0.0000 0.0000 0.6433 0.0152 0.2963 -0.0001 0.0000 0.0000 0.0175 -0.0084 0.0024 4. (1.98498) BD ( 1) C 1 - H 10 ( 63.33%) 0.7958* C 1 s( 33.87%)p 1.95( 66.10%)d 0.00( 0.04%) -0.0003 0.5818 0.0129 -0.0012 0.0000 0.0000 0.8123 -0.0211 -0.0265 -0.0008 0.0000 0.0000 -0.0029 -0.0162 -0.0091 ( 36.67%) 0.6056* H 10 s(100.00%) 1.0000 0.0035 5. (1.98483) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 38.37%)p 1.61( 61.59%)d 0.00( 0.04%) -0.0001 0.6194 -0.0074 0.0022 0.0000 0.0000 -0.7833 -0.0170 -0.0295 0.0336 0.0000 0.0000 0.0039 -0.0186 -0.0086 ( 50.00%) 0.7071* C 3 s( 38.37%)p 1.61( 61.59%)d 0.00( 0.04%) -0.0001 0.6194 -0.0074 0.0022 0.0000 0.0000 0.7833 0.0170 -0.0295 0.0336 0.0000 0.0000 -0.0039 -0.0186 -0.0086 6. (1.96978) BD ( 1) C 2 - H 9 ( 61.89%) 0.7867* C 2 s( 24.94%)p 3.01( 75.01%)d 0.00( 0.05%) -0.0004 0.4993 0.0105 -0.0050 0.0000 0.0000 0.3646 -0.0101 0.7853 -0.0173 0.0000 0.0000 0.0152 -0.0046 0.0150 ( 38.11%) 0.6173* H 9 s(100.00%) 1.0000 0.0035 7. (1.94494) BD ( 1) C 3 - C 4 ( 49.36%) 0.7026* C 3 s( 36.64%)p 1.73( 63.31%)d 0.00( 0.04%) 0.0003 0.6053 -0.0079 0.0029 0.0000 0.0000 -0.5013 -0.0367 -0.6168 0.0043 0.0000 0.0000 0.0168 -0.0086 0.0096 ( 50.64%) 0.7116* C 4 s( 34.51%)p 1.90( 65.44%)d 0.00( 0.05%) -0.0007 0.5874 -0.0078 0.0005 0.0000 0.0000 0.3972 -0.0268 0.7036 0.0306 0.0000 0.0000 0.0191 -0.0111 0.0042 8. (1.67370) BD ( 2) C 3 - C 4 ( 51.48%) 0.7175* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0059 0.0000 0.0000 0.0000 0.0000 -0.0016 -0.0231 0.0000 0.0000 0.0000 ( 48.52%) 0.6966* C 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0109 0.0000 0.0000 0.0000 0.0000 0.0305 0.0097 0.0000 0.0000 0.0000 9. (1.96978) BD ( 1) C 3 - H 8 ( 61.89%) 0.7867* C 3 s( 24.94%)p 3.01( 75.01%)d 0.00( 0.05%) -0.0004 0.4993 0.0105 -0.0050 0.0000 0.0000 -0.3646 0.0101 0.7853 -0.0173 0.0000 0.0000 -0.0152 -0.0046 0.0150 ( 38.11%) 0.6173* H 8 s(100.00%) 1.0000 0.0035 10. (1.97460) BD ( 1) C 4 - C 5 ( 50.12%) 0.7079* C 4 s( 31.57%)p 2.17( 68.37%)d 0.00( 0.06%) -0.0001 0.5618 -0.0097 0.0015 0.0000 0.0000 0.4247 -0.0267 -0.7075 -0.0459 0.0000 0.0000 -0.0206 -0.0090 0.0089 ( 49.88%) 0.7063* C 5 s( 49.78%)p 1.01( 50.18%)d 0.00( 0.04%) -0.0003 0.7055 -0.0006 -0.0009 0.0000 0.0000 -0.6433 -0.0152 0.2963 -0.0001 0.0000 0.0000 -0.0175 -0.0084 0.0024 11. (1.98498) BD ( 1) C 4 - H 7 ( 63.33%) 0.7958* C 4 s( 33.87%)p 1.95( 66.10%)d 0.00( 0.04%) 0.0003 -0.5818 -0.0129 0.0012 0.0000 0.0000 0.8123 -0.0211 0.0265 0.0008 0.0000 0.0000 -0.0029 0.0162 0.0091 ( 36.67%) 0.6056* H 7 s(100.00%) -1.0000 -0.0035 12. (1.98377) BD ( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 50.14%)p 0.99( 49.81%)d 0.00( 0.05%) -0.0002 0.7081 -0.0045 0.0012 0.0000 0.0000 0.6374 0.0201 -0.3019 -0.0169 0.0000 0.0000 -0.0039 -0.0167 -0.0131 ( 50.00%) 0.7071* C 6 s( 50.14%)p 0.99( 49.81%)d 0.00( 0.05%) -0.0002 0.7081 -0.0045 0.0012 0.0000 0.0000 -0.6374 -0.0201 -0.3019 -0.0169 0.0000 0.0000 0.0039 -0.0167 -0.0131 13. (1.91393) BD ( 2) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 0.11%)p99.99( 99.80%)d 0.84( 0.09%) -0.0000 0.0050 -0.0323 0.0006 0.0000 0.0000 0.4214 0.0142 0.9048 -0.0412 0.0000 0.0000 0.0269 -0.0091 0.0093 ( 50.00%) 0.7071* C 6 s( 0.11%)p99.99( 99.80%)d 0.84( 0.09%) -0.0000 0.0050 -0.0323 0.0006 0.0000 0.0000 -0.4214 -0.0142 0.9048 -0.0412 0.0000 0.0000 -0.0269 -0.0091 0.0093 14. (1.66728) BD ( 3) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9996 0.0055 0.0000 0.0000 0.0000 0.0000 0.0204 0.0168 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* C 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9996 0.0055 0.0000 0.0000 0.0000 0.0000 -0.0204 0.0168 0.0000 0.0000 0.0000 15. (1.99861) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0007 -0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0004 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 16. (1.99909) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0005 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 17. (1.99909) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 0.0001 0.0000 0.0005 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 18. (1.99861) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0007 -0.0000 0.0000 0.0000 0.0000 0.0001 -0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 19. (1.99802) CR ( 1) C 5 s(100.00%) 1.0000 0.0004 -0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 20. (1.99802) CR ( 1) C 6 s(100.00%) 1.0000 0.0004 -0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 21. (0.00487) RY*( 1) C 1 s( 9.11%)p 8.71( 79.40%)d 1.26( 11.49%) -0.0000 -0.0005 0.3016 0.0128 0.0000 0.0000 0.0162 0.5489 -0.0358 0.7008 0.0000 0.0000 0.0639 0.1726 0.2846 22. (0.00301) RY*( 2) C 1 s( 0.67%)p99.99( 86.63%)d18.86( 12.70%) -0.0000 -0.0132 0.0684 0.0434 0.0000 0.0000 0.0326 0.6283 0.0368 -0.6849 0.0000 0.0000 -0.0372 0.2196 0.2781 23. (0.00083) RY*( 3) C 1 s( 78.58%)p 0.20( 15.38%)d 0.08( 6.04%) 0.0000 0.0084 0.8863 0.0151 0.0000 0.0000 -0.0273 -0.3594 0.0028 -0.1544 0.0000 0.0000 -0.1916 0.0602 0.1417 24. (0.00067) RY*( 4) C 1 s( 0.00%)p 1.00( 62.16%)d 0.61( 37.84%) 0.0000 0.0000 0.0000 0.0000 0.0076 0.7883 0.0000 0.0000 0.0000 0.0000 -0.2180 -0.5753 0.0000 0.0000 0.0000 25. (0.00051) RY*( 5) C 1 s( 0.00%)p 1.00( 31.90%)d 2.13( 68.10%) 0.0000 0.0000 0.0000 0.0000 -0.0053 0.5648 0.0000 0.0000 0.0000 0.0000 -0.1145 0.8173 0.0000 0.0000 0.0000 26. (0.00012) RY*( 6) C 1 s( 11.36%)p 1.37( 15.60%)d 6.43( 73.04%) -0.0000 -0.0147 0.3245 -0.0898 -0.0000 -0.0000 -0.0011 0.3909 0.0036 -0.0561 -0.0000 -0.0000 0.1377 -0.4575 -0.7086 27. (0.00007) RY*( 7) C 1 s( 30.61%)p 0.06( 1.79%)d 2.21( 67.60%) 28. (0.00001) RY*( 8) C 1 s( 5.29%)p 0.09( 0.48%)d17.81( 94.23%) 29. (0.00001) RY*( 9) C 1 s( 64.42%)p 0.01( 0.81%)d 0.54( 34.77%) 30. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 6.05%)d15.53( 93.95%) 31. (0.00457) RY*( 1) C 2 s( 8.67%)p 8.71( 75.46%)d 1.83( 15.87%) -0.0000 -0.0115 0.2930 0.0265 0.0000 0.0000 0.0168 0.3481 0.0283 0.7952 0.0000 0.0000 -0.2650 -0.0503 -0.2931 32. (0.00267) RY*( 2) C 2 s( 5.64%)p16.17( 91.29%)d 0.54( 3.07%) 0.0000 0.0031 0.2375 -0.0029 0.0000 0.0000 -0.0362 0.8105 0.0136 -0.5044 0.0000 0.0000 0.0053 -0.0626 -0.1635 33. (0.00128) RY*( 3) C 2 s( 55.15%)p 0.48( 26.62%)d 0.33( 18.23%) 0.0000 0.0122 0.7373 0.0882 0.0000 0.0000 0.0087 -0.4545 -0.0239 -0.2429 0.0000 0.0000 -0.0277 -0.0374 -0.4244 34. (0.00094) RY*( 4) C 2 s( 0.00%)p 1.00( 19.47%)d 4.14( 80.53%) 0.0000 0.0000 0.0000 0.0000 -0.0139 0.4410 0.0000 0.0000 0.0000 0.0000 0.5913 -0.6750 0.0000 0.0000 0.0000 35. (0.00047) RY*( 5) C 2 s( 0.00%)p 1.00( 61.77%)d 0.62( 38.23%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.7859 0.0000 0.0000 0.0000 0.0000 0.6177 0.0277 0.0000 0.0000 0.0000 36. (0.00012) RY*( 6) C 2 s( 4.59%)p 0.76( 3.48%)d20.02( 91.93%) 0.0000 0.0061 0.0138 0.2138 -0.0000 -0.0000 -0.0159 -0.0398 0.0142 -0.1809 -0.0000 -0.0000 -0.8839 0.2777 0.2469 37. (0.00007) RY*( 7) C 2 s( 41.25%)p 0.04( 1.77%)d 1.38( 56.98%) 38. (0.00004) RY*( 8) C 2 s( 57.42%)p 0.02( 1.38%)d 0.72( 41.20%) 39. (0.00001) RY*( 9) C 2 s( 27.31%)p 0.00( 0.10%)d 2.66( 72.59%) 40. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00( 18.81%)d 4.32( 81.19%) 41. (0.00457) RY*( 1) C 3 s( 8.67%)p 8.71( 75.46%)d 1.83( 15.87%) -0.0000 -0.0115 0.2930 0.0265 0.0000 0.0000 -0.0168 -0.3481 0.0283 0.7952 0.0000 0.0000 0.2650 -0.0503 -0.2931 42. (0.00267) RY*( 2) C 3 s( 5.64%)p16.17( 91.29%)d 0.54( 3.07%) 0.0000 0.0031 0.2375 -0.0029 -0.0000 -0.0000 0.0362 -0.8105 0.0136 -0.5044 -0.0000 -0.0000 -0.0053 -0.0626 -0.1635 43. (0.00128) RY*( 3) C 3 s( 55.15%)p 0.48( 26.62%)d 0.33( 18.23%) 0.0000 0.0122 0.7373 0.0882 0.0000 0.0000 -0.0087 0.4545 -0.0239 -0.2429 0.0000 0.0000 0.0277 -0.0374 -0.4244 44. (0.00094) RY*( 4) C 3 s( 0.00%)p 1.00( 19.47%)d 4.14( 80.53%) 0.0000 0.0000 0.0000 0.0000 -0.0139 0.4410 0.0000 0.0000 0.0000 0.0000 -0.5913 -0.6750 0.0000 0.0000 0.0000 45. (0.00047) RY*( 5) C 3 s( 0.00%)p 1.00( 61.77%)d 0.62( 38.23%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.7859 0.0000 0.0000 0.0000 0.0000 0.6177 -0.0277 0.0000 0.0000 0.0000 46. (0.00012) RY*( 6) C 3 s( 4.59%)p 0.76( 3.48%)d20.02( 91.93%) 0.0000 0.0061 0.0138 0.2138 0.0000 0.0000 0.0159 0.0398 0.0142 -0.1809 0.0000 0.0000 0.8839 0.2777 0.2469 47. (0.00007) RY*( 7) C 3 s( 41.25%)p 0.04( 1.77%)d 1.38( 56.98%) 48. (0.00004) RY*( 8) C 3 s( 57.42%)p 0.02( 1.38%)d 0.72( 41.20%) 49. (0.00001) RY*( 9) C 3 s( 27.31%)p 0.00( 0.10%)d 2.66( 72.59%) 50. (0.00000) RY*(10) C 3 s( 0.00%)p 1.00( 18.81%)d 4.32( 81.19%) 51. (0.00487) RY*( 1) C 4 s( 9.11%)p 8.71( 79.40%)d 1.26( 11.49%) -0.0000 -0.0005 0.3016 0.0128 0.0000 0.0000 -0.0162 -0.5489 -0.0358 0.7008 0.0000 0.0000 -0.0639 0.1726 0.2846 52. (0.00301) RY*( 2) C 4 s( 0.67%)p99.99( 86.63%)d18.86( 12.70%) -0.0000 -0.0132 0.0684 0.0434 -0.0000 -0.0000 -0.0326 -0.6283 0.0368 -0.6849 -0.0000 -0.0000 0.0372 0.2196 0.2781 53. (0.00083) RY*( 3) C 4 s( 78.58%)p 0.20( 15.38%)d 0.08( 6.04%) 0.0000 0.0084 0.8863 0.0151 0.0000 0.0000 0.0273 0.3594 0.0028 -0.1544 0.0000 0.0000 0.1916 0.0602 0.1417 54. (0.00067) RY*( 4) C 4 s( 0.00%)p 1.00( 62.16%)d 0.61( 37.84%) 0.0000 0.0000 0.0000 0.0000 0.0076 0.7883 0.0000 0.0000 0.0000 0.0000 0.2180 -0.5753 0.0000 0.0000 0.0000 55. (0.00051) RY*( 5) C 4 s( 0.00%)p 1.00( 31.90%)d 2.13( 68.10%) 0.0000 0.0000 0.0000 0.0000 -0.0053 0.5648 0.0000 0.0000 0.0000 0.0000 0.1145 0.8173 0.0000 0.0000 0.0000 56. (0.00012) RY*( 6) C 4 s( 11.36%)p 1.37( 15.60%)d 6.43( 73.04%) -0.0000 -0.0147 0.3245 -0.0898 -0.0000 -0.0000 0.0011 -0.3909 0.0036 -0.0561 -0.0000 -0.0000 -0.1377 -0.4575 -0.7086 57. (0.00007) RY*( 7) C 4 s( 30.61%)p 0.06( 1.79%)d 2.21( 67.60%) 58. (0.00001) RY*( 8) C 4 s( 5.29%)p 0.09( 0.48%)d17.81( 94.23%) 59. (0.00001) RY*( 9) C 4 s( 64.42%)p 0.01( 0.81%)d 0.54( 34.77%) 60. (0.00000) RY*(10) C 4 s( 0.00%)p 1.00( 6.05%)d15.53( 93.95%) 61. (0.00410) RY*( 1) C 5 s( 4.81%)p19.75( 94.93%)d 0.06( 0.27%) 0.0000 0.0110 0.2180 -0.0202 -0.0000 -0.0000 0.0433 -0.6925 0.0300 0.6833 -0.0000 -0.0000 -0.0341 -0.0236 0.0307 62. (0.00347) RY*( 2) C 5 s( 9.44%)p 8.47( 79.97%)d 1.12( 10.59%) -0.0000 -0.0088 0.3065 0.0207 -0.0000 -0.0000 -0.0001 -0.5842 -0.0083 -0.6770 -0.0000 -0.0000 0.0056 -0.0769 -0.3161 63. (0.00089) RY*( 3) C 5 s( 0.00%)p 1.00( 1.32%)d74.76( 98.68%) 0.0000 0.0000 0.0000 0.0000 -0.0085 0.1146 0.0000 0.0000 0.0000 0.0000 0.8325 -0.5419 0.0000 0.0000 0.0000 64. (0.00074) RY*( 4) C 5 s( 0.00%)p 1.00( 86.35%)d 0.16( 13.65%) 0.0000 0.0000 0.0000 0.0000 -0.0132 0.9292 0.0000 0.0000 0.0000 0.0000 0.1029 0.3548 0.0000 0.0000 0.0000 65. (0.00033) RY*( 5) C 5 s( 76.48%)p 0.19( 14.85%)d 0.11( 8.67%) -0.0000 -0.0006 0.8667 0.1169 0.0000 0.0000 0.0117 0.3724 0.0334 0.0925 0.0000 0.0000 -0.2835 0.0549 -0.0576 66. (0.00015) RY*( 6) C 5 s( 3.36%)p 2.14( 7.20%)d26.61( 89.44%) -0.0000 -0.0022 -0.1294 0.1299 -0.0000 -0.0000 0.0180 -0.1867 -0.0003 -0.1919 -0.0000 -0.0000 -0.6910 0.3523 0.5412 67. (0.00006) RY*( 7) C 5 s( 43.06%)p 0.06( 2.45%)d 1.27( 54.49%) 68. (0.00001) RY*( 8) C 5 s( 62.65%)p 0.01( 0.70%)d 0.59( 36.65%) 69. (0.00002) RY*( 9) C 5 s( 0.17%)p 0.68( 0.12%)d99.99( 99.72%) 70. (0.00000) RY*(10) C 5 s( 0.00%)p 1.00( 12.40%)d 7.07( 87.60%) 71. (0.00410) RY*( 1) C 6 s( 4.81%)p19.75( 94.93%)d 0.06( 0.27%) -0.0000 0.0110 0.2180 -0.0202 0.0000 0.0000 -0.0433 0.6925 0.0300 0.6833 0.0000 0.0000 0.0341 -0.0236 0.0307 72. (0.00347) RY*( 2) C 6 s( 9.44%)p 8.47( 79.97%)d 1.12( 10.59%) 0.0000 -0.0088 0.3065 0.0207 -0.0000 -0.0000 0.0001 0.5842 -0.0083 -0.6770 -0.0000 -0.0000 -0.0056 -0.0769 -0.3161 73. (0.00089) RY*( 3) C 6 s( 0.00%)p 1.00( 1.32%)d74.76( 98.68%) 0.0000 0.0000 0.0000 0.0000 0.0085 -0.1146 0.0000 0.0000 0.0000 0.0000 0.8325 0.5419 0.0000 0.0000 0.0000 74. (0.00074) RY*( 4) C 6 s( 0.00%)p 1.00( 86.35%)d 0.16( 13.65%) 0.0000 0.0000 0.0000 0.0000 -0.0132 0.9292 0.0000 0.0000 0.0000 0.0000 -0.1029 0.3548 0.0000 0.0000 0.0000 75. (0.00033) RY*( 5) C 6 s( 76.48%)p 0.19( 14.85%)d 0.11( 8.67%) -0.0000 -0.0006 0.8667 0.1169 0.0000 0.0000 -0.0117 -0.3724 0.0334 0.0925 0.0000 0.0000 0.2835 0.0549 -0.0576 76. (0.00015) RY*( 6) C 6 s( 3.36%)p 2.14( 7.20%)d26.61( 89.44%) -0.0000 -0.0022 -0.1294 0.1299 0.0000 0.0000 -0.0180 0.1867 -0.0003 -0.1919 0.0000 0.0000 0.6910 0.3523 0.5412 77. (0.00006) RY*( 7) C 6 s( 43.06%)p 0.06( 2.45%)d 1.27( 54.49%) 78. (0.00001) RY*( 8) C 6 s( 62.65%)p 0.01( 0.70%)d 0.59( 36.65%) 79. (0.00002) RY*( 9) C 6 s( 0.17%)p 0.68( 0.12%)d99.99( 99.72%) 80. (0.00000) RY*(10) C 6 s( 0.00%)p 1.00( 12.40%)d 7.07( 87.60%) 81. (0.00092) RY*( 1) H 7 s(100.00%) -0.0035 1.0000 82. (0.00142) RY*( 1) H 8 s(100.00%) -0.0035 1.0000 83. (0.00142) RY*( 1) H 9 s(100.00%) -0.0035 1.0000 84. (0.00092) RY*( 1) H 10 s(100.00%) -0.0035 1.0000 85. (0.01859) BD*( 1) C 1 - C 2 ( 49.36%) 0.7026* C 1 s( 34.51%)p 1.90( 65.44%)d 0.00( 0.05%) 0.0007 -0.5874 0.0078 -0.0005 -0.0000 -0.0000 0.3972 -0.0268 -0.7036 -0.0306 -0.0000 -0.0000 0.0191 0.0111 -0.0042 ( 50.64%) -0.7116* C 2 s( 36.64%)p 1.73( 63.31%)d 0.00( 0.04%) -0.0003 -0.6053 0.0079 -0.0029 -0.0000 -0.0000 -0.5013 -0.0367 0.6168 -0.0043 -0.0000 -0.0000 0.0168 0.0086 -0.0096 86. (0.34772) BD*( 2) C 1 - C 2 ( 51.48%) 0.7175* C 1 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0109 0.0000 0.0000 0.0000 0.0000 -0.0305 0.0097 0.0000 0.0000 0.0000 ( 48.52%) -0.6966* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0059 0.0000 0.0000 0.0000 0.0000 0.0016 -0.0231 0.0000 0.0000 0.0000 87. (0.01919) BD*( 1) C 1 - C 6 ( 49.88%) 0.7063* C 1 s( 31.57%)p 2.17( 68.37%)d 0.00( 0.06%) 0.0001 -0.5618 0.0097 -0.0015 -0.0000 -0.0000 0.4247 -0.0267 0.7075 0.0459 -0.0000 -0.0000 -0.0206 0.0090 -0.0089 ( 50.12%) -0.7079* C 6 s( 49.78%)p 1.01( 50.18%)d 0.00( 0.04%) 0.0003 -0.7055 0.0006 0.0009 -0.0000 -0.0000 -0.6433 -0.0152 -0.2963 0.0001 -0.0000 -0.0000 -0.0175 0.0084 -0.0024 88. (0.02602) BD*( 1) C 1 - H 10 ( 36.67%) 0.6056* C 1 s( 33.87%)p 1.95( 66.10%)d 0.00( 0.04%) 0.0003 -0.5818 -0.0129 0.0012 -0.0000 -0.0000 -0.8123 0.0211 0.0265 0.0008 -0.0000 -0.0000 0.0029 0.0162 0.0091 ( 63.33%) -0.7958* H 10 s(100.00%) -1.0000 -0.0035 89. (0.01386) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 38.37%)p 1.61( 61.59%)d 0.00( 0.04%) -0.0001 0.6194 -0.0074 0.0022 0.0000 0.0000 -0.7833 -0.0170 -0.0295 0.0336 0.0000 0.0000 0.0039 -0.0186 -0.0086 ( 50.00%) -0.7071* C 3 s( 38.37%)p 1.61( 61.59%)d 0.00( 0.04%) -0.0001 0.6194 -0.0074 0.0022 0.0000 0.0000 0.7833 0.0170 -0.0295 0.0336 0.0000 0.0000 -0.0039 -0.0186 -0.0086 90. (0.02297) BD*( 1) C 2 - H 9 ( 38.11%) 0.6173* C 2 s( 24.94%)p 3.01( 75.01%)d 0.00( 0.05%) 0.0004 -0.4993 -0.0105 0.0050 -0.0000 -0.0000 -0.3646 0.0101 -0.7853 0.0173 -0.0000 -0.0000 -0.0152 0.0046 -0.0150 ( 61.89%) -0.7867* H 9 s(100.00%) -1.0000 -0.0035 91. (0.01859) BD*( 1) C 3 - C 4 ( 50.64%) 0.7116* C 3 s( 36.64%)p 1.73( 63.31%)d 0.00( 0.04%) 0.0003 0.6053 -0.0079 0.0029 0.0000 0.0000 -0.5013 -0.0367 -0.6168 0.0043 0.0000 0.0000 0.0168 -0.0086 0.0096 ( 49.36%) -0.7026* C 4 s( 34.51%)p 1.90( 65.44%)d 0.00( 0.05%) -0.0007 0.5874 -0.0078 0.0005 0.0000 0.0000 0.3972 -0.0268 0.7036 0.0306 0.0000 0.0000 0.0191 -0.0111 0.0042 92. (0.34772) BD*( 2) C 3 - C 4 ( 48.52%) 0.6966* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0000 -0.0000 -0.0000 -0.9997 0.0059 -0.0000 -0.0000 -0.0000 -0.0000 0.0016 0.0231 -0.0000 -0.0000 -0.0000 ( 51.48%) -0.7175* C 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) -0.0000 -0.0000 -0.0000 -0.0000 -0.9994 0.0109 -0.0000 -0.0000 -0.0000 -0.0000 -0.0305 -0.0097 -0.0000 -0.0000 -0.0000 93. (0.02297) BD*( 1) C 3 - H 8 ( 38.11%) 0.6173* C 3 s( 24.94%)p 3.01( 75.01%)d 0.00( 0.05%) 0.0004 -0.4993 -0.0105 0.0050 -0.0000 -0.0000 0.3646 -0.0101 -0.7853 0.0173 -0.0000 -0.0000 0.0152 0.0046 -0.0150 ( 61.89%) -0.7867* H 8 s(100.00%) -1.0000 -0.0035 94. (0.01919) BD*( 1) C 4 - C 5 ( 49.88%) 0.7063* C 4 s( 31.57%)p 2.17( 68.37%)d 0.00( 0.06%) 0.0001 -0.5618 0.0097 -0.0015 -0.0000 -0.0000 -0.4247 0.0267 0.7075 0.0459 -0.0000 -0.0000 0.0206 0.0090 -0.0089 ( 50.12%) -0.7079* C 5 s( 49.78%)p 1.01( 50.18%)d 0.00( 0.04%) 0.0003 -0.7055 0.0006 0.0009 -0.0000 -0.0000 0.6433 0.0152 -0.2963 0.0001 -0.0000 -0.0000 0.0175 0.0084 -0.0024 95. (0.02602) BD*( 1) C 4 - H 7 ( 36.67%) 0.6056* C 4 s( 33.87%)p 1.95( 66.10%)d 0.00( 0.04%) -0.0003 0.5818 0.0129 -0.0012 -0.0000 -0.0000 -0.8123 0.0211 -0.0265 -0.0008 -0.0000 -0.0000 0.0029 -0.0162 -0.0091 ( 63.33%) -0.7958* H 7 s(100.00%) 1.0000 0.0035 96. (0.02160) BD*( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 50.14%)p 0.99( 49.81%)d 0.00( 0.05%) -0.0002 0.7081 -0.0045 0.0012 0.0000 0.0000 0.6374 0.0201 -0.3019 -0.0169 0.0000 0.0000 -0.0039 -0.0167 -0.0131 ( 50.00%) -0.7071* C 6 s( 50.14%)p 0.99( 49.81%)d 0.00( 0.05%) -0.0002 0.7081 -0.0045 0.0012 0.0000 0.0000 -0.6374 -0.0201 -0.3019 -0.0169 0.0000 0.0000 0.0039 -0.0167 -0.0131 97. (0.11211) BD*( 2) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 0.11%)p99.99( 99.80%)d 0.84( 0.09%) 0.0000 -0.0050 0.0323 -0.0006 -0.0000 -0.0000 -0.4214 -0.0142 -0.9048 0.0412 -0.0000 -0.0000 -0.0269 0.0091 -0.0093 ( 50.00%) -0.7071* C 6 s( 0.11%)p99.99( 99.80%)d 0.84( 0.09%) 0.0000 -0.0050 0.0323 -0.0006 -0.0000 -0.0000 0.4214 0.0142 -0.9048 0.0412 -0.0000 -0.0000 0.0269 0.0091 -0.0093 98. (0.28146) BD*( 3) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9996 0.0055 0.0000 0.0000 0.0000 0.0000 0.0204 0.0168 0.0000 0.0000 0.0000 ( 50.00%) -0.7071* C 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9996 0.0055 0.0000 0.0000 0.0000 0.0000 -0.0204 0.0168 0.0000 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 37.5 270.0 26.8 270.0 10.7 138.7 90.0 3.8 2. BD ( 2) C 1 - C 2 37.5 270.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 1) C 1 - C 6 134.5 270.0 152.2 270.0 17.7 65.8 90.0 20.3 4. BD ( 1) C 1 - H 10 93.6 90.0 92.0 90.0 1.6 -- -- -- 6. BD ( 1) C 2 - H 9 26.8 90.0 24.8 90.0 2.0 -- -- -- 7. BD ( 1) C 3 - C 4 142.5 270.0 138.7 270.0 3.8 26.8 90.0 10.7 8. BD ( 2) C 3 - C 4 142.5 270.0 90.0 0.0 90.0 90.0 0.0 90.0 9. BD ( 1) C 3 - H 8 26.8 270.0 24.8 270.0 2.0 -- -- -- 10. BD ( 1) C 4 - C 5 134.5 90.0 152.2 90.0 17.7 65.8 270.0 20.3 11. BD ( 1) C 4 - H 7 93.6 270.0 92.0 270.0 1.6 -- -- -- 12. BD ( 1) C 5 - C 6 90.0 90.0 115.9 90.0 25.9 115.9 270.0 25.9 13. BD ( 2) C 5 - C 6 90.0 90.0 153.2 270.0 116.8 153.2 90.0 116.8 14. BD ( 3) C 5 - C 6 90.0 90.0 90.0 0.0 90.0 90.0 0.0 90.0 86. BD*( 2) C 1 - C 2 37.5 270.0 90.0 0.0 90.0 90.0 0.0 90.0 92. BD*( 2) C 3 - C 4 142.5 270.0 90.0 0.0 90.0 90.0 0.0 90.0 97. BD*( 2) C 5 - C 6 90.0 90.0 153.2 270.0 116.8 153.2 90.0 116.8 98. BD*( 3) C 5 - C 6 90.0 90.0 90.0 0.0 90.0 90.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 41. RY*( 1) C 3 0.51 2.08 0.029 1. BD ( 1) C 1 - C 2 / 42. RY*( 2) C 3 1.68 1.49 0.045 1. BD ( 1) C 1 - C 2 / 72. RY*( 2) C 6 1.98 1.72 0.053 1. BD ( 1) C 1 - C 2 / 87. BD*( 1) C 1 - C 6 5.24 1.38 0.076 1. BD ( 1) C 1 - C 2 / 88. BD*( 1) C 1 - H 10 1.81 1.13 0.041 1. BD ( 1) C 1 - C 2 / 89. BD*( 1) C 2 - C 3 2.61 1.29 0.052 1. BD ( 1) C 1 - C 2 / 90. BD*( 1) C 2 - H 9 1.38 1.15 0.036 1. BD ( 1) C 1 - C 2 / 93. BD*( 1) C 3 - H 8 1.29 1.15 0.035 1. BD ( 1) C 1 - C 2 / 96. BD*( 1) C 5 - C 6 3.07 1.57 0.063 1. BD ( 1) C 1 - C 2 / 97. BD*( 2) C 5 - C 6 12.30 0.86 0.093 2. BD ( 2) C 1 - C 2 / 24. RY*( 4) C 1 0.66 1.34 0.029 2. BD ( 2) C 1 - C 2 / 35. RY*( 5) C 2 0.56 1.35 0.027 2. BD ( 2) C 1 - C 2 / 45. RY*( 5) C 3 1.57 1.35 0.045 2. BD ( 2) C 1 - C 2 / 73. RY*( 3) C 6 0.60 2.36 0.037 2. BD ( 2) C 1 - C 2 / 74. RY*( 4) C 6 1.97 1.03 0.044 2. BD ( 2) C 1 - C 2 / 92. BD*( 2) C 3 - C 4 21.11 0.29 0.070 2. BD ( 2) C 1 - C 2 / 98. BD*( 3) C 5 - C 6 26.01 0.40 0.092 3. BD ( 1) C 1 - C 6 / 31. RY*( 1) C 2 0.62 2.12 0.033 3. BD ( 1) C 1 - C 6 / 32. RY*( 2) C 2 1.08 1.54 0.037 3. BD ( 1) C 1 - C 6 / 61. RY*( 1) C 5 3.26 1.63 0.065 3. BD ( 1) C 1 - C 6 / 85. BD*( 1) C 1 - C 2 1.49 1.34 0.040 3. BD ( 1) C 1 - C 6 / 88. BD*( 1) C 1 - H 10 2.67 1.17 0.050 3. BD ( 1) C 1 - C 6 / 90. BD*( 1) C 2 - H 9 5.64 1.20 0.073 3. BD ( 1) C 1 - C 6 / 94. BD*( 1) C 4 - C 5 3.21 1.42 0.060 3. BD ( 1) C 1 - C 6 / 96. BD*( 1) C 5 - C 6 9.36 1.62 0.110 3. BD ( 1) C 1 - C 6 / 97. BD*( 2) C 5 - C 6 1.94 0.90 0.038 4. BD ( 1) C 1 - H 10 / 31. RY*( 1) C 2 1.11 1.93 0.041 4. BD ( 1) C 1 - H 10 / 72. RY*( 2) C 6 0.98 1.57 0.035 4. BD ( 1) C 1 - H 10 / 85. BD*( 1) C 1 - C 2 1.99 1.14 0.043 4. BD ( 1) C 1 - H 10 / 87. BD*( 1) C 1 - C 6 1.45 1.23 0.038 4. BD ( 1) C 1 - H 10 / 89. BD*( 1) C 2 - C 3 3.33 1.14 0.055 4. BD ( 1) C 1 - H 10 / 96. BD*( 1) C 5 - C 6 3.18 1.42 0.060 5. BD ( 1) C 2 - C 3 / 21. RY*( 1) C 1 0.79 1.69 0.033 5. BD ( 1) C 2 - C 3 / 51. RY*( 1) C 4 0.79 1.69 0.033 5. BD ( 1) C 2 - C 3 / 85. BD*( 1) C 1 - C 2 3.03 1.30 0.056 5. BD ( 1) C 2 - C 3 / 88. BD*( 1) C 1 - H 10 2.46 1.14 0.047 5. BD ( 1) C 2 - C 3 / 90. BD*( 1) C 2 - H 9 1.43 1.16 0.036 5. BD ( 1) C 2 - C 3 / 91. BD*( 1) C 3 - C 4 3.03 1.30 0.056 5. BD ( 1) C 2 - C 3 / 93. BD*( 1) C 3 - H 8 1.43 1.16 0.036 5. BD ( 1) C 2 - C 3 / 95. BD*( 1) C 4 - H 7 2.46 1.14 0.047 6. BD ( 1) C 2 - H 9 / 21. RY*( 1) C 1 0.55 1.48 0.026 6. BD ( 1) C 2 - H 9 / 22. RY*( 2) C 1 0.53 1.54 0.026 6. BD ( 1) C 2 - H 9 / 41. RY*( 1) C 3 0.99 1.87 0.039 6. BD ( 1) C 2 - H 9 / 87. BD*( 1) C 1 - C 6 2.43 1.17 0.048 6. BD ( 1) C 2 - H 9 / 89. BD*( 1) C 2 - C 3 0.68 1.09 0.024 6. BD ( 1) C 2 - H 9 / 91. BD*( 1) C 3 - C 4 5.52 1.09 0.069 7. BD ( 1) C 3 - C 4 / 31. RY*( 1) C 2 0.51 2.08 0.029 7. BD ( 1) C 3 - C 4 / 32. RY*( 2) C 2 1.68 1.49 0.045 7. BD ( 1) C 3 - C 4 / 62. RY*( 2) C 5 1.98 1.72 0.053 7. BD ( 1) C 3 - C 4 / 89. BD*( 1) C 2 - C 3 2.61 1.29 0.052 7. BD ( 1) C 3 - C 4 / 90. BD*( 1) C 2 - H 9 1.29 1.15 0.035 7. BD ( 1) C 3 - C 4 / 93. BD*( 1) C 3 - H 8 1.38 1.15 0.036 7. BD ( 1) C 3 - C 4 / 94. BD*( 1) C 4 - C 5 5.24 1.38 0.076 7. BD ( 1) C 3 - C 4 / 95. BD*( 1) C 4 - H 7 1.81 1.13 0.041 7. BD ( 1) C 3 - C 4 / 96. BD*( 1) C 5 - C 6 3.07 1.57 0.063 7. BD ( 1) C 3 - C 4 / 97. BD*( 2) C 5 - C 6 12.30 0.86 0.093 8. BD ( 2) C 3 - C 4 / 35. RY*( 5) C 2 1.57 1.35 0.045 8. BD ( 2) C 3 - C 4 / 45. RY*( 5) C 3 0.56 1.35 0.027 8. BD ( 2) C 3 - C 4 / 54. RY*( 4) C 4 0.66 1.34 0.029 8. BD ( 2) C 3 - C 4 / 63. RY*( 3) C 5 0.60 2.36 0.037 8. BD ( 2) C 3 - C 4 / 64. RY*( 4) C 5 1.97 1.03 0.044 8. BD ( 2) C 3 - C 4 / 86. BD*( 2) C 1 - C 2 21.11 0.29 0.070 8. BD ( 2) C 3 - C 4 / 98. BD*( 3) C 5 - C 6 26.01 0.40 0.092 9. BD ( 1) C 3 - H 8 / 31. RY*( 1) C 2 0.99 1.87 0.039 9. BD ( 1) C 3 - H 8 / 51. RY*( 1) C 4 0.55 1.48 0.026 9. BD ( 1) C 3 - H 8 / 52. RY*( 2) C 4 0.53 1.54 0.026 9. BD ( 1) C 3 - H 8 / 85. BD*( 1) C 1 - C 2 5.52 1.09 0.069 9. BD ( 1) C 3 - H 8 / 89. BD*( 1) C 2 - C 3 0.68 1.09 0.024 9. BD ( 1) C 3 - H 8 / 94. BD*( 1) C 4 - C 5 2.43 1.17 0.048 10. BD ( 1) C 4 - C 5 / 41. RY*( 1) C 3 0.62 2.12 0.033 10. BD ( 1) C 4 - C 5 / 42. RY*( 2) C 3 1.08 1.54 0.037 10. BD ( 1) C 4 - C 5 / 71. RY*( 1) C 6 3.26 1.63 0.065 10. BD ( 1) C 4 - C 5 / 87. BD*( 1) C 1 - C 6 3.21 1.42 0.060 10. BD ( 1) C 4 - C 5 / 91. BD*( 1) C 3 - C 4 1.49 1.34 0.040 10. BD ( 1) C 4 - C 5 / 93. BD*( 1) C 3 - H 8 5.64 1.20 0.073 10. BD ( 1) C 4 - C 5 / 95. BD*( 1) C 4 - H 7 2.67 1.17 0.050 10. BD ( 1) C 4 - C 5 / 96. BD*( 1) C 5 - C 6 9.36 1.62 0.110 10. BD ( 1) C 4 - C 5 / 97. BD*( 2) C 5 - C 6 1.94 0.90 0.038 11. BD ( 1) C 4 - H 7 / 41. RY*( 1) C 3 1.11 1.93 0.041 11. BD ( 1) C 4 - H 7 / 62. RY*( 2) C 5 0.98 1.57 0.035 11. BD ( 1) C 4 - H 7 / 89. BD*( 1) C 2 - C 3 3.33 1.14 0.055 11. BD ( 1) C 4 - H 7 / 91. BD*( 1) C 3 - C 4 1.99 1.14 0.043 11. BD ( 1) C 4 - H 7 / 94. BD*( 1) C 4 - C 5 1.45 1.23 0.038 11. BD ( 1) C 4 - H 7 / 96. BD*( 1) C 5 - C 6 3.18 1.42 0.060 12. BD ( 1) C 5 - C 6 / 21. RY*( 1) C 1 1.06 1.80 0.039 12. BD ( 1) C 5 - C 6 / 22. RY*( 2) C 1 0.76 1.86 0.034 12. BD ( 1) C 5 - C 6 / 51. RY*( 1) C 4 1.06 1.80 0.039 12. BD ( 1) C 5 - C 6 / 52. RY*( 2) C 4 0.76 1.86 0.034 12. BD ( 1) C 5 - C 6 / 87. BD*( 1) C 1 - C 6 5.35 1.49 0.080 12. BD ( 1) C 5 - C 6 / 88. BD*( 1) C 1 - H 10 1.21 1.24 0.035 12. BD ( 1) C 5 - C 6 / 94. BD*( 1) C 4 - C 5 5.35 1.49 0.080 12. BD ( 1) C 5 - C 6 / 95. BD*( 1) C 4 - H 7 1.21 1.24 0.035 13. BD ( 2) C 5 - C 6 / 21. RY*( 1) C 1 0.92 1.28 0.031 13. BD ( 2) C 5 - C 6 / 22. RY*( 2) C 1 0.95 1.34 0.033 13. BD ( 2) C 5 - C 6 / 51. RY*( 1) C 4 0.92 1.28 0.031 13. BD ( 2) C 5 - C 6 / 52. RY*( 2) C 4 0.95 1.34 0.033 13. BD ( 2) C 5 - C 6 / 85. BD*( 1) C 1 - C 2 2.44 0.89 0.042 13. BD ( 2) C 5 - C 6 / 87. BD*( 1) C 1 - C 6 3.95 0.97 0.056 13. BD ( 2) C 5 - C 6 / 88. BD*( 1) C 1 - H 10 7.86 0.73 0.068 13. BD ( 2) C 5 - C 6 / 90. BD*( 1) C 2 - H 9 4.38 0.75 0.052 13. BD ( 2) C 5 - C 6 / 91. BD*( 1) C 3 - C 4 2.44 0.89 0.042 13. BD ( 2) C 5 - C 6 / 93. BD*( 1) C 3 - H 8 4.38 0.75 0.052 13. BD ( 2) C 5 - C 6 / 94. BD*( 1) C 4 - C 5 3.95 0.97 0.056 13. BD ( 2) C 5 - C 6 / 95. BD*( 1) C 4 - H 7 7.86 0.73 0.068 14. BD ( 3) C 5 - C 6 / 24. RY*( 4) C 1 1.93 1.35 0.050 14. BD ( 3) C 5 - C 6 / 54. RY*( 4) C 4 1.93 1.35 0.050 14. BD ( 3) C 5 - C 6 / 86. BD*( 2) C 1 - C 2 17.93 0.30 0.066 14. BD ( 3) C 5 - C 6 / 92. BD*( 2) C 3 - C 4 17.93 0.30 0.066 15. CR ( 1) C 1 / 32. RY*( 2) C 2 1.50 10.85 0.114 15. CR ( 1) C 1 / 33. RY*( 3) C 2 0.51 11.15 0.067 15. CR ( 1) C 1 / 71. RY*( 1) C 6 1.41 10.94 0.111 15. CR ( 1) C 1 / 75. RY*( 5) C 6 0.70 11.20 0.079 15. CR ( 1) C 1 / 85. BD*( 1) C 1 - C 2 0.76 10.65 0.081 15. CR ( 1) C 1 / 87. BD*( 1) C 1 - C 6 0.91 10.73 0.089 15. CR ( 1) C 1 / 88. BD*( 1) C 1 - H 10 0.65 10.48 0.074 15. CR ( 1) C 1 / 89. BD*( 1) C 2 - C 3 1.01 10.64 0.093 15. CR ( 1) C 1 / 90. BD*( 1) C 2 - H 9 0.60 10.51 0.071 15. CR ( 1) C 1 / 96. BD*( 1) C 5 - C 6 3.41 10.93 0.173 15. CR ( 1) C 1 / 97. BD*( 2) C 5 - C 6 1.42 10.22 0.110 16. CR ( 1) C 2 / 22. RY*( 2) C 1 1.42 11.09 0.112 16. CR ( 1) C 2 / 42. RY*( 2) C 3 1.97 10.84 0.131 16. CR ( 1) C 2 / 88. BD*( 1) C 1 - H 10 1.17 10.48 0.099 16. CR ( 1) C 2 / 91. BD*( 1) C 3 - C 4 1.38 10.64 0.109 16. CR ( 1) C 2 / 93. BD*( 1) C 3 - H 8 0.52 10.50 0.066 17. CR ( 1) C 3 / 32. RY*( 2) C 2 1.97 10.84 0.131 17. CR ( 1) C 3 / 52. RY*( 2) C 4 1.42 11.09 0.112 17. CR ( 1) C 3 / 85. BD*( 1) C 1 - C 2 1.38 10.64 0.109 17. CR ( 1) C 3 / 90. BD*( 1) C 2 - H 9 0.52 10.50 0.066 17. CR ( 1) C 3 / 95. BD*( 1) C 4 - H 7 1.17 10.48 0.099 18. CR ( 1) C 4 / 42. RY*( 2) C 3 1.50 10.85 0.114 18. CR ( 1) C 4 / 43. RY*( 3) C 3 0.51 11.15 0.067 18. CR ( 1) C 4 / 61. RY*( 1) C 5 1.41 10.94 0.111 18. CR ( 1) C 4 / 65. RY*( 5) C 5 0.70 11.20 0.079 18. CR ( 1) C 4 / 89. BD*( 1) C 2 - C 3 1.01 10.64 0.093 18. CR ( 1) C 4 / 91. BD*( 1) C 3 - C 4 0.76 10.65 0.081 18. CR ( 1) C 4 / 93. BD*( 1) C 3 - H 8 0.60 10.51 0.071 18. CR ( 1) C 4 / 94. BD*( 1) C 4 - C 5 0.91 10.73 0.089 18. CR ( 1) C 4 / 95. BD*( 1) C 4 - H 7 0.65 10.48 0.074 18. CR ( 1) C 4 / 96. BD*( 1) C 5 - C 6 3.41 10.93 0.173 18. CR ( 1) C 4 / 97. BD*( 2) C 5 - C 6 1.42 10.22 0.110 19. CR ( 1) C 5 / 51. RY*( 1) C 4 2.19 10.98 0.139 19. CR ( 1) C 5 / 71. RY*( 1) C 6 2.54 10.88 0.148 19. CR ( 1) C 5 / 72. RY*( 2) C 6 1.10 11.02 0.098 19. CR ( 1) C 5 / 87. BD*( 1) C 1 - C 6 3.45 10.67 0.172 19. CR ( 1) C 5 / 95. BD*( 1) C 4 - H 7 1.77 10.43 0.122 19. CR ( 1) C 5 / 96. BD*( 1) C 5 - C 6 0.55 10.87 0.069 19. CR ( 1) C 5 / 97. BD*( 2) C 5 - C 6 6.49 10.16 0.236 20. CR ( 1) C 6 / 21. RY*( 1) C 1 2.19 10.98 0.139 20. CR ( 1) C 6 / 61. RY*( 1) C 5 2.54 10.88 0.148 20. CR ( 1) C 6 / 62. RY*( 2) C 5 1.10 11.02 0.098 20. CR ( 1) C 6 / 88. BD*( 1) C 1 - H 10 1.77 10.43 0.122 20. CR ( 1) C 6 / 94. BD*( 1) C 4 - C 5 3.45 10.67 0.172 20. CR ( 1) C 6 / 96. BD*( 1) C 5 - C 6 0.55 10.87 0.069 20. CR ( 1) C 6 / 97. BD*( 2) C 5 - C 6 6.49 10.16 0.236 86. BD*( 2) C 1 - C 2 / 24. RY*( 4) C 1 0.52 1.05 0.050 86. BD*( 2) C 1 - C 2 / 25. RY*( 5) C 1 1.34 1.45 0.094 86. BD*( 2) C 1 - C 2 / 34. RY*( 4) C 2 1.23 1.64 0.096 86. BD*( 2) C 1 - C 2 / 98. BD*( 3) C 5 - C 6 33.11 0.11 0.095 92. BD*( 2) C 3 - C 4 / 44. RY*( 4) C 3 1.23 1.64 0.096 92. BD*( 2) C 3 - C 4 / 54. RY*( 4) C 4 0.52 1.05 0.050 92. BD*( 2) C 3 - C 4 / 55. RY*( 5) C 4 1.34 1.45 0.094 92. BD*( 2) C 3 - C 4 / 98. BD*( 3) C 5 - C 6 33.11 0.11 0.095 97. BD*( 2) C 5 - C 6 / 62. RY*( 2) C 5 1.22 0.86 0.120 97. BD*( 2) C 5 - C 6 / 72. RY*( 2) C 6 1.22 0.86 0.120 97. BD*( 2) C 5 - C 6 / 85. BD*( 1) C 1 - C 2 1.29 0.43 0.082 97. BD*( 2) C 5 - C 6 / 87. BD*( 1) C 1 - C 6 2.49 0.52 0.125 97. BD*( 2) C 5 - C 6 / 88. BD*( 1) C 1 - H 10 1.31 0.27 0.063 97. BD*( 2) C 5 - C 6 / 91. BD*( 1) C 3 - C 4 1.29 0.43 0.082 97. BD*( 2) C 5 - C 6 / 94. BD*( 1) C 4 - C 5 2.49 0.52 0.125 97. BD*( 2) C 5 - C 6 / 95. BD*( 1) C 4 - H 7 1.31 0.27 0.063 97. BD*( 2) C 5 - C 6 / 96. BD*( 1) C 5 - C 6 7.29 0.71 0.249 98. BD*( 3) C 5 - C 6 / 24. RY*( 4) C 1 0.65 0.94 0.059 98. BD*( 3) C 5 - C 6 / 54. RY*( 4) C 4 0.65 0.94 0.059 98. BD*( 3) C 5 - C 6 / 63. RY*( 3) C 5 0.57 1.96 0.080 98. BD*( 3) C 5 - C 6 / 64. RY*( 4) C 5 3.52 0.64 0.112 98. BD*( 3) C 5 - C 6 / 73. RY*( 3) C 6 0.57 1.96 0.080 98. BD*( 3) C 5 - C 6 / 74. RY*( 4) C 6 3.52 0.64 0.112 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H4) 1. BD ( 1) C 1 - C 2 1.94494 -0.69961 97(v),87(g),96(v),89(g) 72(v),88(g),42(v),90(g) 93(v),41(v) 2. BD ( 2) C 1 - C 2 1.67370 -0.25415 98(v),92(v),74(v),45(v) 24(g),73(v),35(g) 3. BD ( 1) C 1 - C 6 1.97460 -0.74279 96(g),90(v),61(v),94(v) 88(g),97(g),85(g),32(v) 31(v) 4. BD ( 1) C 1 - H 10 1.98498 -0.55042 89(v),96(v),85(g),87(g) 31(v),72(v) 5. BD ( 1) C 2 - C 3 1.98483 -0.70867 85(g),91(g),88(v),95(v) 90(g),93(g),21(v),51(v) 6. BD ( 1) C 2 - H 9 1.96978 -0.49641 91(v),87(v),41(v),89(g) 21(v),22(v) 7. BD ( 1) C 3 - C 4 1.94494 -0.69961 97(v),94(g),96(v),89(g) 62(v),95(g),32(v),93(g) 90(v),31(v) 8. BD ( 2) C 3 - C 4 1.67370 -0.25415 98(v),86(v),64(v),35(v) 54(g),63(v),45(g) 9. BD ( 1) C 3 - H 8 1.96978 -0.49641 85(v),94(v),31(v),89(g) 51(v),52(v) 10. BD ( 1) C 4 - C 5 1.97460 -0.74279 96(g),93(v),71(v),87(v) 95(g),97(g),91(g),42(v) 41(v) 11. BD ( 1) C 4 - H 7 1.98498 -0.55042 89(v),96(v),91(g),94(g) 41(v),62(v) 12. BD ( 1) C 5 - C 6 1.98377 -0.81630 87(g),94(g),88(v),95(v) 21(v),51(v),22(v),52(v) 13. BD ( 2) C 5 - C 6 1.91393 -0.29671 88(v),95(v),90(r),93(r) 87(g),94(g),85(v),91(v) 22(v),52(v),21(v),51(v) 14. BD ( 3) C 5 - C 6 1.66728 -0.26544 86(v),92(v),24(v),54(v) 15. CR ( 1) C 1 1.99861 -10.05528 96(v),97(v),32(v),71(v) 89(v),87(g),85(g),75(v) 88(g),90(v),33(v) 16. CR ( 1) C 2 1.99909 -10.04885 42(v),22(v),91(v),88(v) 93(v) 17. CR ( 1) C 3 1.99909 -10.04885 32(v),52(v),85(v),95(v) 90(v) 18. CR ( 1) C 4 1.99861 -10.05528 96(v),97(v),42(v),61(v) 89(v),94(g),91(g),65(v) 95(g),93(v),43(v) 19. CR ( 1) C 5 1.99802 -9.99743 97(g),87(v),71(v),51(v) 95(v),72(v),96(g) 20. CR ( 1) C 6 1.99802 -9.99743 97(g),94(v),61(v),21(v) 88(v),62(v),96(g) 21. RY*( 1) C 1 0.00487 0.98530 22. RY*( 2) C 1 0.00301 1.04487 23. RY*( 3) C 1 0.00083 1.10001 24. RY*( 4) C 1 0.00067 1.08117 25. RY*( 5) C 1 0.00051 1.48025 26. RY*( 6) C 1 0.00012 2.06774 27. RY*( 7) C 1 0.00007 2.99172 28. RY*( 8) C 1 0.00001 2.38202 29. RY*( 9) C 1 0.00001 3.33748 30. RY*( 10) C 1 0.00000 1.83669 31. RY*( 1) C 2 0.00457 1.37708 32. RY*( 2) C 2 0.00267 0.79396 33. RY*( 3) C 2 0.00128 1.09222 34. RY*( 4) C 2 0.00094 1.66930 35. RY*( 5) C 2 0.00047 1.09924 36. RY*( 6) C 2 0.00012 2.35927 37. RY*( 7) C 2 0.00007 2.24731 38. RY*( 8) C 2 0.00004 3.54908 39. RY*( 9) C 2 0.00001 2.64817 40. RY*( 10) C 2 0.00000 1.59656 41. RY*( 1) C 3 0.00457 1.37708 42. RY*( 2) C 3 0.00267 0.79396 43. RY*( 3) C 3 0.00128 1.09222 44. RY*( 4) C 3 0.00094 1.66930 45. RY*( 5) C 3 0.00047 1.09924 46. RY*( 6) C 3 0.00012 2.35927 47. RY*( 7) C 3 0.00007 2.24731 48. RY*( 8) C 3 0.00004 3.54908 49. RY*( 9) C 3 0.00001 2.64817 50. RY*( 10) C 3 0.00000 1.59656 51. RY*( 1) C 4 0.00487 0.98530 52. RY*( 2) C 4 0.00301 1.04487 53. RY*( 3) C 4 0.00083 1.10001 54. RY*( 4) C 4 0.00067 1.08117 55. RY*( 5) C 4 0.00051 1.48025 56. RY*( 6) C 4 0.00012 2.06774 57. RY*( 7) C 4 0.00007 2.99172 58. RY*( 8) C 4 0.00001 2.38202 59. RY*( 9) C 4 0.00001 3.33748 60. RY*( 10) C 4 0.00000 1.83669 61. RY*( 1) C 5 0.00410 0.88692 62. RY*( 2) C 5 0.00347 1.02123 63. RY*( 3) C 5 0.00089 2.10394 64. RY*( 4) C 5 0.00074 0.77721 65. RY*( 5) C 5 0.00033 1.14619 66. RY*( 6) C 5 0.00015 2.41562 67. RY*( 7) C 5 0.00006 2.77618 68. RY*( 8) C 5 0.00001 3.26992 69. RY*( 9) C 5 0.00002 2.70162 70. RY*( 10) C 5 0.00000 1.73651 71. RY*( 1) C 6 0.00410 0.88692 72. RY*( 2) C 6 0.00347 1.02123 73. RY*( 3) C 6 0.00089 2.10394 74. RY*( 4) C 6 0.00074 0.77721 75. RY*( 5) C 6 0.00033 1.14619 76. RY*( 6) C 6 0.00015 2.41562 77. RY*( 7) C 6 0.00006 2.77618 78. RY*( 8) C 6 0.00001 3.26992 79. RY*( 9) C 6 0.00002 2.70162 80. RY*( 10) C 6 0.00000 1.73651 81. RY*( 1) H 7 0.00092 0.54070 82. RY*( 1) H 8 0.00142 0.58870 83. RY*( 1) H 9 0.00142 0.58870 84. RY*( 1) H 10 0.00092 0.54070 85. BD*( 1) C 1 - C 2 0.01859 0.59311 86. BD*( 2) C 1 - C 2 0.34772 0.03416 92(v),98(v),25(g),34(g) 24(g) 87. BD*( 1) C 1 - C 6 0.01919 0.67711 88. BD*( 1) C 1 - H 10 0.02602 0.42847 89. BD*( 1) C 2 - C 3 0.01386 0.58891 90. BD*( 1) C 2 - H 9 0.02297 0.45376 91. BD*( 1) C 3 - C 4 0.01859 0.59311 92. BD*( 2) C 3 - C 4 0.34772 0.03416 86(v),98(v),55(g),44(g) 54(g) 93. BD*( 1) C 3 - H 8 0.02297 0.45376 94. BD*( 1) C 4 - C 5 0.01919 0.67711 95. BD*( 1) C 4 - H 7 0.02602 0.42847 96. BD*( 1) C 5 - C 6 0.02160 0.87453 97. BD*( 2) C 5 - C 6 0.11211 0.16117 96(g),87(g),94(g),62(g) 72(g),85(v),91(v),88(v) 95(v) 98. BD*( 3) C 5 - C 6 0.28146 0.14140 86(v),92(v),64(g),74(g) 24(v),54(v),63(g),73(g) ------------------------------- Total Lewis 38.63722 ( 96.5931%) Valence non-Lewis 1.29801 ( 3.2450%) Rydberg non-Lewis 0.06477 ( 0.1619%) ------------------------------- Total unit 1 40.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-48\SP\RB3LYP\6-31G(d)\C6H4\AVANAARTSEN\11-Mar-2019\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\ C6H4\\0,1\C\C,1,1.375736627\C,2,1.389859851,1,127.5156835\C,3,1.375736 627,2,127.5156835,1,0.,0\C,4,1.305269533,3,96.98477016,2,0.,0\C,1,1.30 5269533,2,96.98477016,3,0.,0\H,4,1.101788199,3,131.0925064,2,-180.,0\H ,3,1.103978771,2,116.8087336,1,180.,0\H,2,1.103978771,1,115.6755829,6, -180.,0\H,1,1.101788199,2,131.0925064,3,180.,0\\Version=ES64L-G16RevB. 01\State=1-A1\HF=-230.8582855\RMSD=1.849e-09\Dipole=-0.2348469,0.,0.30 5885\Quadrupole=1.9915939,-2.4491503,0.4575564,0.,2.8688343,0.\PG=C02V [SGV(C6H4)]\\@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 11.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 11.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 11 22:03:20 2019.