Entering Link 1 = C:\G03W\l1.exe PID= 1756. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 25-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\ch1508\Computational\Mod3\Part3\DAA_DFT_MOs.chk --------------------------------------------------------- # b3lyp/6-31g(d) geom=connectivity pop=(nbo,full) gfprint --------------------------------------------------------- 1/38=1,57=2/1; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.45902 -0.18033 0. C -2.45879 1.21406 -0.00039 H -2.99412 -0.68954 -0.7803 H -2.99355 1.72275 -0.78126 C -1.59372 -0.89542 0.78526 C 0.3638 -0.17151 0.05978 H -1.52295 -1.9614 0.67247 H 0.87243 -0.70502 0.84056 H 0.25729 -0.7057 -0.86214 C -1.59318 1.92959 0.7846 C 0.36434 1.2044 0.0608 H -1.52227 2.99554 0.6711 H 0.25843 1.74017 -0.86024 H 0.87318 1.73639 0.84251 H -1.28964 1.56133 1.74315 H -1.28923 -0.5263 1.7432 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.459016 -0.180328 0.000000 2 6 0 -2.458787 1.214056 -0.000390 3 1 0 -2.994124 -0.689537 -0.780300 4 1 0 -2.993546 1.722751 -0.781262 5 6 0 -1.593719 -0.895419 0.785262 6 6 0 0.363802 -0.171509 0.059780 7 1 0 -1.522949 -1.961402 0.672470 8 1 0 0.872433 -0.705020 0.840555 9 1 0 0.257288 -0.705703 -0.862140 10 6 0 -1.593183 1.929588 0.784598 11 6 0 0.364338 1.204399 0.060801 12 1 0 -1.522274 2.995539 0.671103 13 1 0 0.258428 1.740167 -0.860238 14 1 0 0.873178 1.736386 0.842509 15 1 0 -1.289644 1.561334 1.743153 16 1 0 -1.289229 -0.526299 1.743197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394384 0.000000 3 H 1.074478 2.125679 0.000000 4 H 2.125512 1.074476 2.412288 0.000000 5 C 1.369938 2.411530 2.110570 3.356833 0.000000 6 C 2.823465 3.144904 3.499965 3.945549 2.209583 7 H 2.121476 3.378175 2.427455 4.224805 1.074267 8 H 3.475685 3.935361 4.192574 4.844601 2.474109 9 H 2.897863 3.435862 3.252482 4.058553 2.485187 10 C 2.411847 1.370205 3.357284 2.110857 2.825007 11 C 3.145233 2.823805 3.946354 3.500449 2.961092 12 H 3.378461 2.121707 4.225245 2.427755 3.893288 13 H 3.436977 2.898170 4.060658 3.252979 3.617241 14 H 3.935369 3.476392 4.845063 4.193849 3.607666 15 H 2.727526 2.127778 3.786752 3.049919 2.654365 16 H 2.127636 2.727049 3.049812 3.786267 1.070796 6 7 8 9 10 6 C 0.000000 7 H 2.671879 0.000000 8 H 1.073755 2.710093 0.000000 9 H 1.070815 2.664780 1.810407 0.000000 10 C 2.961378 3.893239 3.608816 3.616732 0.000000 11 C 1.375908 3.736079 2.124160 2.124093 2.209450 12 H 3.736468 4.956941 4.411063 4.383705 1.074319 13 H 2.124157 4.384531 3.041157 2.445871 2.483914 14 H 2.124192 4.409532 2.441407 3.041208 2.474594 15 H 2.927520 3.689236 3.259696 3.784179 1.070782 16 H 2.385850 1.805714 2.349359 3.035075 2.653805 11 12 13 14 15 11 C 0.000000 12 H 2.672070 0.000000 13 H 1.070783 2.663055 0.000000 14 H 1.073776 2.711648 1.810326 0.000000 15 H 2.386078 1.805644 3.034164 2.349383 0.000000 16 H 2.925757 3.688772 3.782854 3.256837 2.087633 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293585 -0.697132 -0.290638 2 6 0 -1.293356 0.697252 -0.291028 3 1 0 -1.828692 -1.206341 -1.070938 4 1 0 -1.828115 1.205947 -1.071900 5 6 0 -0.428287 -1.412222 0.494624 6 6 0 1.529233 -0.688311 -0.230858 7 1 0 -0.357517 -2.478205 0.381832 8 1 0 2.037865 -1.221822 0.549917 9 1 0 1.422720 -1.222505 -1.152778 10 6 0 -0.427753 1.412785 0.493960 11 6 0 1.529769 0.687597 -0.229837 12 1 0 -0.356844 2.478736 0.380465 13 1 0 1.423859 1.223365 -1.150876 14 1 0 2.038609 1.219584 0.551871 15 1 0 -0.124213 1.044531 1.452515 16 1 0 -0.123798 -1.043102 1.452559 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4449116 3.6246944 2.3549574 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.444520713965 -1.317387678423 -0.549226429516 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 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.444520713965 -1.317387678423 -0.549226429516 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 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.444520713965 -1.317387678423 -0.549226429516 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.444520713965 -1.317387678423 -0.549226429516 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.444089054256 1.317616207277 -0.549963422708 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 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.444089054256 1.317616207277 -0.549963422708 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 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.444089054256 1.317616207277 -0.549963422708 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.444089054256 1.317616207277 -0.549963422708 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -3.455727888868 -2.279653650718 -2.023779731814 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -3.455727888868 -2.279653650718 -2.023779731814 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -3.454637508672 2.278910025877 -2.025597648355 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -3.454637508672 2.278910025877 -2.025597648355 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -0.809345801713 -2.668713154350 0.934703693860 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 Atom C5 Shell 14 SP 3 bf 36 - 39 -0.809345801713 -2.668713154350 0.934703693860 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 Atom C5 Shell 15 SP 1 bf 40 - 43 -0.809345801713 -2.668713154350 0.934703693860 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -0.809345801713 -2.668713154350 0.934703693860 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 2.889832225060 -1.300719981937 -0.436258601230 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 Atom C6 Shell 18 SP 3 bf 51 - 54 2.889832225060 -1.300719981937 -0.436258601230 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 Atom C6 Shell 19 SP 1 bf 55 - 58 2.889832225060 -1.300719981937 -0.436258601230 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 2.889832225060 -1.300719981937 -0.436258601230 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -0.675609051781 -4.683129032567 0.721557703762 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -0.675609051781 -4.683129032567 0.721557703762 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 3.851005934404 -2.308909264655 1.039192320983 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 3.851005934404 -2.308909264655 1.039192320983 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 2.688550352286 -2.310200427399 -2.178434918614 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 2.688550352286 -2.310200427399 -2.178434918614 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 27 S 6 bf 71 - 71 -0.808335111922 2.669776402478 0.933448915707 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 Atom C10 Shell 28 SP 3 bf 72 - 75 -0.808335111922 2.669776402478 0.933448915707 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 Atom C10 Shell 29 SP 1 bf 76 - 79 -0.808335111922 2.669776402478 0.933448915707 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 30 D 1 bf 80 - 85 -0.808335111922 2.669776402478 0.933448915707 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 2.890844045102 1.299369323952 -0.434329190847 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 Atom C11 Shell 32 SP 3 bf 87 - 90 2.890844045102 1.299369323952 -0.434329190847 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 Atom C11 Shell 33 SP 1 bf 91 - 94 2.890844045102 1.299369323952 -0.434329190847 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 2.890844045102 1.299369323952 -0.434329190847 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.674337352901 4.684131919965 0.718974448137 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -0.674337352901 4.684131919965 0.718974448137 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.690702732376 2.311824032664 -2.174840659508 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.690702732376 2.311824032664 -2.174840659508 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.852411876153 2.304679457638 1.042884845848 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.852411876153 2.304679457638 1.042884845848 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 -0.234729243731 1.973877431509 2.744855350008 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 42 S 1 bf 108 - 108 -0.234729243731 1.973877431509 2.744855350008 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 -0.233943379097 -1.971177206304 2.744938497958 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 44 S 1 bf 110 - 110 -0.233943379097 -1.971177206304 2.744938497958 0.1612777588D+00 0.1000000000D+01 There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5579830126 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) 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) The electronic state of the initial guess is 1-A. Warning! Cutoffs for single-point calculations used. Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.541754408 A.U. after 7 cycles Convg = 0.5210D-05 -V/T = 2.0088 S**2 = 0.0000 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18074 -10.18071 -10.17623 -10.17560 -10.16901 Alpha occ. eigenvalues -- -10.16846 -0.80730 -0.74321 -0.71518 -0.61983 Alpha occ. eigenvalues -- -0.57893 -0.51665 -0.49067 -0.46343 -0.42390 Alpha occ. eigenvalues -- -0.40330 -0.40159 -0.36369 -0.35178 -0.33963 Alpha occ. eigenvalues -- -0.33772 -0.22351 -0.21706 Alpha virt. eigenvalues -- -0.00173 0.02415 0.09855 0.11367 0.13414 Alpha virt. eigenvalues -- 0.14706 0.14959 0.15638 0.17869 0.20862 Alpha virt. eigenvalues -- 0.21009 0.24411 0.25668 0.29868 0.32890 Alpha virt. eigenvalues -- 0.36929 0.43757 0.46856 0.50451 0.51890 Alpha virt. eigenvalues -- 0.55748 0.57409 0.58052 0.61530 0.63536 Alpha virt. eigenvalues -- 0.64400 0.66060 0.68462 0.68706 0.74349 Alpha virt. eigenvalues -- 0.75696 0.82612 0.86001 0.87130 0.87372 Alpha virt. eigenvalues -- 0.87826 0.89470 0.90269 0.94893 0.96972 Alpha virt. eigenvalues -- 0.97349 1.00160 1.01665 1.07258 1.08593 Alpha virt. eigenvalues -- 1.13576 1.17064 1.25155 1.29563 1.40137 Alpha virt. eigenvalues -- 1.41245 1.49528 1.54266 1.62273 1.62537 Alpha virt. eigenvalues -- 1.74233 1.77833 1.82415 1.94703 1.95029 Alpha virt. eigenvalues -- 1.97561 1.99793 2.01567 2.05908 2.07010 Alpha virt. eigenvalues -- 2.10685 2.15529 2.21653 2.22357 2.26466 Alpha virt. eigenvalues -- 2.29183 2.29595 2.45500 2.55650 2.59646 Alpha virt. eigenvalues -- 2.62014 2.63210 2.69924 2.71701 2.88783 Alpha virt. eigenvalues -- 3.08394 4.14091 4.25035 4.28586 4.30668 Alpha virt. eigenvalues -- 4.44025 4.54819 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18074 -10.18071 -10.17623 -10.17560 -10.16901 1 1 C 1S -0.00793 0.02631 -0.00060 0.00024 0.69275 2 2S -0.00033 0.00083 -0.00014 0.00011 0.03444 3 2PX 0.00001 -0.00017 -0.00011 0.00006 0.00020 4 2PY -0.00009 0.00017 0.00000 -0.00002 -0.00022 5 2PZ 0.00005 -0.00025 0.00002 0.00002 -0.00002 6 3S -0.00356 0.00522 0.00015 0.00055 -0.00751 7 3PX -0.00160 0.00192 -0.00007 0.00044 -0.00073 8 3PY 0.00030 -0.00094 -0.00008 0.00000 0.00089 9 3PZ -0.00150 0.00174 -0.00017 0.00036 -0.00033 10 4XX 0.00011 -0.00040 -0.00006 0.00004 -0.00671 11 4YY 0.00023 -0.00044 -0.00006 0.00007 -0.00671 12 4ZZ 0.00012 -0.00044 -0.00011 0.00006 -0.00665 13 4XY -0.00001 0.00010 -0.00001 -0.00002 -0.00003 14 4XZ 0.00006 -0.00007 -0.00002 0.00000 0.00012 15 4YZ -0.00004 0.00011 -0.00005 0.00005 -0.00001 16 2 C 1S 0.02591 0.00895 -0.00060 -0.00025 0.71031 17 2S 0.00086 0.00022 -0.00014 -0.00011 0.03533 18 2PX -0.00014 -0.00009 -0.00010 -0.00006 0.00020 19 2PY -0.00019 -0.00003 0.00000 -0.00002 0.00021 20 2PZ -0.00023 -0.00010 0.00003 -0.00002 -0.00002 21 3S 0.00631 0.00017 0.00016 -0.00055 -0.00791 22 3PX 0.00249 -0.00017 -0.00006 -0.00044 -0.00078 23 3PY 0.00094 0.00031 0.00008 0.00000 -0.00082 24 3PZ 0.00229 -0.00020 -0.00017 -0.00037 -0.00037 25 4XX -0.00039 -0.00015 -0.00006 -0.00004 -0.00687 26 4YY -0.00049 -0.00007 -0.00006 -0.00007 -0.00686 27 4ZZ -0.00043 -0.00016 -0.00011 -0.00006 -0.00681 28 4XY -0.00009 -0.00005 0.00001 -0.00002 0.00004 29 4XZ -0.00009 0.00000 -0.00002 0.00000 0.00013 30 4YZ -0.00012 -0.00004 0.00005 0.00005 0.00001 31 3 H 1S -0.00002 -0.00009 0.00002 0.00000 -0.00028 32 2S -0.00025 0.00037 -0.00023 0.00021 0.00145 33 4 H 1S -0.00006 -0.00007 0.00002 0.00000 -0.00029 34 2S 0.00045 0.00002 -0.00023 -0.00021 0.00147 35 5 C 1S -0.30549 0.94439 -0.00036 0.00038 -0.01984 36 2S -0.01588 0.04762 -0.00044 0.00068 -0.00128 37 2PX -0.00017 0.00021 -0.00001 -0.00004 0.00022 38 2PY -0.00022 0.00013 -0.00006 0.00005 -0.00011 39 2PZ -0.00001 -0.00007 0.00001 0.00002 0.00014 40 3S 0.00860 -0.01683 0.00183 -0.00318 0.00294 41 3PX 0.00019 -0.00022 0.00084 -0.00089 -0.00097 42 3PY 0.00226 -0.00156 0.00061 -0.00104 0.00073 43 3PZ -0.00034 0.00087 -0.00025 0.00044 -0.00066 44 4XX 0.00267 -0.00883 0.00002 -0.00003 0.00004 45 4YY 0.00260 -0.00854 -0.00013 0.00016 0.00015 46 4ZZ 0.00264 -0.00863 -0.00012 0.00015 0.00009 47 4XY 0.00007 -0.00019 0.00008 -0.00012 0.00002 48 4XZ -0.00002 0.00023 -0.00004 0.00005 -0.00007 49 4YZ -0.00004 0.00003 -0.00005 0.00007 0.00004 50 6 C 1S -0.00001 0.00023 0.70658 -0.69762 0.00052 51 2S 0.00047 -0.00072 0.03514 -0.03551 -0.00009 52 2PX -0.00002 0.00000 -0.00019 0.00020 0.00017 53 2PY -0.00007 0.00004 -0.00026 -0.00027 -0.00004 54 2PZ -0.00001 0.00000 0.00009 -0.00010 0.00006 55 3S -0.00285 0.00357 -0.00831 0.01653 0.00021 56 3PX 0.00133 -0.00140 0.00051 -0.00112 -0.00043 57 3PY -0.00016 -0.00056 0.00110 0.00237 0.00013 58 3PZ -0.00041 0.00049 -0.00018 0.00048 -0.00030 59 4XX -0.00002 0.00003 -0.00678 0.00647 -0.00008 60 4YY 0.00015 -0.00021 -0.00660 0.00586 -0.00007 61 4ZZ 0.00007 -0.00019 -0.00655 0.00623 -0.00013 62 4XY 0.00003 0.00009 -0.00009 -0.00001 0.00002 63 4XZ 0.00005 -0.00010 0.00011 -0.00011 0.00001 64 4YZ -0.00002 -0.00002 0.00003 0.00000 0.00005 65 7 H 1S 0.00007 -0.00020 -0.00005 0.00005 -0.00004 66 2S -0.00025 0.00231 0.00000 0.00011 0.00006 67 8 H 1S 0.00015 -0.00017 -0.00017 -0.00007 0.00003 68 2S 0.00018 -0.00051 0.00196 -0.00194 0.00033 69 9 H 1S 0.00019 -0.00025 -0.00016 -0.00007 -0.00012 70 2S 0.00012 -0.00027 0.00195 -0.00188 -0.00007 71 10 C 1S 0.94447 0.30526 -0.00035 -0.00038 -0.02027 72 2S 0.04790 0.01501 -0.00043 -0.00068 -0.00131 73 2PX 0.00027 -0.00001 -0.00001 0.00004 0.00022 74 2PY -0.00024 0.00011 0.00006 0.00005 0.00011 75 2PZ -0.00005 -0.00005 0.00001 -0.00002 0.00014 76 3S -0.01868 -0.00288 0.00178 0.00320 0.00305 77 3PX -0.00029 0.00003 0.00082 0.00090 -0.00100 78 3PY 0.00259 -0.00091 -0.00060 -0.00105 -0.00077 79 3PZ 0.00090 0.00023 -0.00024 -0.00044 -0.00068 80 4XX -0.00873 -0.00301 0.00002 0.00003 0.00004 81 4YY -0.00845 -0.00289 -0.00013 -0.00016 0.00015 82 4ZZ -0.00854 -0.00291 -0.00011 -0.00015 0.00009 83 4XY 0.00019 0.00005 -0.00008 -0.00012 -0.00002 84 4XZ 0.00020 0.00012 -0.00004 -0.00005 -0.00008 85 4YZ -0.00005 0.00001 0.00005 0.00007 -0.00004 86 11 C 1S 0.00019 0.00012 0.69729 0.70690 0.00052 87 2S -0.00086 -0.00003 0.03467 0.03598 -0.00009 88 2PX 0.00001 -0.00001 -0.00019 -0.00021 0.00017 89 2PY -0.00007 0.00003 0.00026 -0.00027 0.00004 90 2PZ 0.00001 -0.00001 0.00009 0.00010 0.00006 91 3S 0.00456 -0.00022 -0.00809 -0.01664 0.00022 92 3PX -0.00192 0.00026 0.00049 0.00113 -0.00045 93 3PY 0.00036 0.00046 -0.00113 0.00236 -0.00014 94 3PZ 0.00064 -0.00004 -0.00017 -0.00047 -0.00033 95 4XX 0.00004 0.00001 -0.00669 -0.00656 -0.00008 96 4YY -0.00026 0.00000 -0.00652 -0.00594 -0.00007 97 4ZZ -0.00020 -0.00006 -0.00647 -0.00632 -0.00013 98 4XY -0.00006 -0.00008 0.00009 -0.00001 -0.00001 99 4XZ -0.00011 -0.00002 0.00011 0.00011 0.00002 100 4YZ 0.00000 0.00002 -0.00003 0.00000 -0.00005 101 12 H 1S -0.00020 -0.00006 -0.00004 -0.00005 -0.00004 102 2S 0.00202 0.00115 0.00000 -0.00010 0.00006 103 13 H 1S -0.00032 0.00001 -0.00016 0.00007 -0.00013 104 2S -0.00028 -0.00006 0.00192 0.00190 -0.00007 105 14 H 1S -0.00023 0.00002 -0.00018 0.00006 0.00003 106 2S -0.00052 -0.00016 0.00194 0.00197 0.00034 107 15 H 1S 0.00014 -0.00018 -0.00016 -0.00021 -0.00006 108 2S 0.00324 0.00021 -0.00020 -0.00028 -0.00002 109 16 H 1S -0.00023 0.00000 -0.00016 0.00021 -0.00005 110 2S -0.00172 0.00275 -0.00020 0.00028 -0.00001 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.16846 -0.80730 -0.74321 -0.71518 -0.61983 1 1 C 1S 0.71062 -0.12457 0.05459 0.08080 0.07711 2 2S 0.03606 0.23947 -0.10619 -0.16094 -0.15384 3 2PX 0.00024 0.04052 0.00057 -0.04938 0.07836 4 2PY 0.00025 0.03830 -0.02359 0.10312 -0.12440 5 2PZ 0.00007 0.02738 -0.00336 -0.03843 0.09605 6 3S -0.01653 0.15128 -0.07440 -0.09657 -0.13262 7 3PX -0.00215 -0.00113 0.00237 0.00559 0.02207 8 3PY -0.00278 0.00214 -0.00343 0.03253 -0.02541 9 3PZ -0.00165 -0.00486 0.00176 0.01157 0.02990 10 4XX -0.00661 -0.00651 0.00451 0.00069 0.00741 11 4YY -0.00621 0.00457 -0.00242 0.00748 -0.00448 12 4ZZ -0.00652 -0.00520 0.00231 -0.00055 0.00479 13 4XY -0.00015 -0.00049 -0.00001 0.00475 -0.00409 14 4XZ 0.00017 0.00803 -0.00306 -0.00815 -0.00043 15 4YZ -0.00007 0.00039 -0.00067 0.00286 -0.00460 16 2 C 1S -0.69307 -0.12450 0.05453 -0.08092 0.07714 17 2S -0.03518 0.23933 -0.10607 0.16118 -0.15391 18 2PX -0.00024 0.04045 0.00062 0.04940 0.07838 19 2PY 0.00026 -0.03838 0.02367 0.10303 0.12439 20 2PZ -0.00007 0.02735 -0.00334 0.03835 0.09599 21 3S 0.01633 0.15124 -0.07436 0.09675 -0.13269 22 3PX 0.00213 -0.00110 0.00235 -0.00558 0.02206 23 3PY -0.00281 -0.00218 0.00345 0.03250 0.02540 24 3PZ 0.00164 -0.00483 0.00173 -0.01159 0.02988 25 4XX 0.00644 -0.00651 0.00451 -0.00070 0.00741 26 4YY 0.00604 0.00458 -0.00243 -0.00747 -0.00447 27 4ZZ 0.00635 -0.00519 0.00231 0.00055 0.00479 28 4XY -0.00015 0.00049 0.00001 0.00476 0.00408 29 4XZ -0.00017 0.00802 -0.00306 0.00815 -0.00043 30 4YZ -0.00007 -0.00040 0.00067 0.00286 0.00460 31 3 H 1S -0.00025 0.05583 -0.03097 -0.05264 -0.08093 32 2S 0.00092 0.00471 -0.00641 -0.00605 -0.03054 33 4 H 1S 0.00024 0.05580 -0.03093 0.05271 -0.08098 34 2S -0.00089 0.00472 -0.00642 0.00608 -0.03056 35 5 C 1S -0.01954 -0.09039 0.01509 0.13022 -0.10480 36 2S -0.00113 0.16920 -0.03015 -0.25145 0.20719 37 2PX 0.00014 -0.03706 0.03776 0.04220 0.02632 38 2PY -0.00009 0.04479 -0.01217 -0.00792 -0.04417 39 2PZ 0.00009 -0.03060 0.01311 0.02843 0.06118 40 3S 0.00460 0.13640 -0.02067 -0.22618 0.19244 41 3PX -0.00103 -0.00146 0.00982 0.00155 0.01419 42 3PY 0.00150 0.01489 -0.00251 -0.00106 -0.01453 43 3PZ -0.00061 -0.00266 0.00062 -0.00151 0.01961 44 4XX -0.00003 -0.00421 0.00150 0.00649 -0.00921 45 4YY 0.00002 0.00143 -0.00070 -0.00050 0.00266 46 4ZZ 0.00007 -0.00125 -0.00015 0.00087 -0.00078 47 4XY 0.00004 -0.00425 0.00338 0.00357 0.00197 48 4XZ -0.00017 0.00646 -0.00294 -0.00790 0.00260 49 4YZ 0.00008 -0.00180 0.00107 -0.00100 0.00735 50 6 C 1S 0.00018 -0.04613 -0.14857 0.02039 0.02402 51 2S -0.00011 0.08771 0.28548 -0.03723 -0.04899 52 2PX 0.00014 -0.01049 0.01757 0.00964 -0.02194 53 2PY 0.00001 0.02192 0.08678 0.02411 -0.03270 54 2PZ 0.00009 0.00210 -0.00268 -0.00305 0.02015 55 3S 0.00079 0.06353 0.22647 -0.04173 -0.03907 56 3PX -0.00081 -0.00219 0.00268 0.00661 -0.00831 57 3PY 0.00053 0.00106 0.00523 0.00360 -0.00712 58 3PZ -0.00107 0.00131 0.00149 -0.00220 0.00849 59 4XX -0.00007 -0.00229 -0.01307 -0.00008 0.00332 60 4YY -0.00004 0.00169 0.00678 0.00234 -0.00172 61 4ZZ -0.00006 -0.00066 -0.00153 -0.00057 0.00047 62 4XY -0.00005 -0.00059 -0.00146 -0.00063 0.00052 63 4XZ 0.00002 0.00104 0.00508 -0.00035 -0.00228 64 4YZ 0.00003 0.00016 0.00049 0.00017 -0.00051 65 7 H 1S -0.00001 0.04049 -0.00493 -0.08591 0.09881 66 2S 0.00004 0.00852 -0.00151 -0.02148 0.03943 67 8 H 1S 0.00010 0.02374 0.08399 -0.01847 -0.00745 68 2S 0.00069 0.00367 0.01742 -0.00618 -0.00111 69 9 H 1S -0.00024 0.02507 0.08115 -0.01891 -0.01757 70 2S -0.00021 0.00465 0.01665 -0.00620 -0.00576 71 10 C 1S 0.01900 -0.09029 0.01500 -0.13028 -0.10480 72 2S 0.00109 0.16901 -0.02997 0.25158 0.20720 73 2PX -0.00014 -0.03703 0.03772 -0.04225 0.02631 74 2PY -0.00009 -0.04475 0.01215 -0.00796 0.04421 75 2PZ -0.00009 -0.03052 0.01307 -0.02840 0.06120 76 3S -0.00452 0.13623 -0.02049 0.22631 0.19249 77 3PX 0.00101 -0.00147 0.00981 -0.00158 0.01418 78 3PY 0.00148 -0.01488 0.00249 -0.00107 0.01452 79 3PZ 0.00059 -0.00265 0.00061 0.00151 0.01960 80 4XX 0.00003 -0.00420 0.00149 -0.00649 -0.00921 81 4YY -0.00002 0.00143 -0.00070 0.00050 0.00265 82 4ZZ -0.00006 -0.00125 -0.00015 -0.00086 -0.00076 83 4XY 0.00004 0.00425 -0.00338 0.00358 -0.00196 84 4XZ 0.00017 0.00645 -0.00293 0.00789 0.00259 85 4YZ 0.00008 0.00179 -0.00107 -0.00100 -0.00735 86 11 C 1S -0.00017 -0.04613 -0.14858 -0.02032 0.02395 87 2S 0.00011 0.08770 0.28550 0.03709 -0.04886 88 2PX -0.00014 -0.01050 0.01748 -0.00966 -0.02192 89 2PY 0.00001 -0.02192 -0.08677 0.02417 0.03278 90 2PZ -0.00009 0.00206 -0.00280 0.00305 0.02016 91 3S -0.00078 0.06351 0.22648 0.04161 -0.03894 92 3PX 0.00080 -0.00219 0.00266 -0.00662 -0.00831 93 3PY 0.00052 -0.00106 -0.00522 0.00360 0.00713 94 3PZ 0.00107 0.00130 0.00147 0.00218 0.00850 95 4XX 0.00006 -0.00229 -0.01307 0.00009 0.00332 96 4YY 0.00004 0.00169 0.00678 -0.00235 -0.00173 97 4ZZ 0.00006 -0.00066 -0.00153 0.00057 0.00047 98 4XY -0.00005 0.00059 0.00147 -0.00063 -0.00053 99 4XZ -0.00002 0.00104 0.00508 0.00035 -0.00227 100 4YZ 0.00003 -0.00015 -0.00048 0.00017 0.00050 101 12 H 1S 0.00001 0.04045 -0.00487 0.08594 0.09881 102 2S -0.00004 0.00851 -0.00149 0.02149 0.03944 103 13 H 1S 0.00024 0.02507 0.08116 0.01889 -0.01748 104 2S 0.00021 0.00464 0.01665 0.00620 -0.00570 105 14 H 1S -0.00009 0.02373 0.08399 0.01841 -0.00739 106 2S -0.00068 0.00367 0.01743 0.00617 -0.00109 107 15 H 1S 0.00014 0.04878 -0.00086 0.07425 0.10729 108 2S 0.00025 0.00692 0.00229 0.00849 0.04698 109 16 H 1S -0.00014 0.04882 -0.00090 -0.07418 0.10727 110 2S -0.00025 0.00691 0.00230 -0.00846 0.04697 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.57893 -0.51665 -0.49067 -0.46343 -0.42390 1 1 C 1S -0.03959 0.08414 -0.00456 -0.00278 0.00824 2 2S 0.08160 -0.17413 0.01217 0.00703 -0.01797 3 2PX -0.00172 0.03199 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0.00002 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S -0.00049 -0.00057 0.00011 -0.00009 0.00000 102 2S -0.00186 -0.00243 0.00077 -0.00039 -0.00004 103 13 H 1S 0.04254 0.00032 0.01432 0.03965 -0.00092 104 2S 0.02307 0.00010 0.01129 0.03880 -0.00124 105 14 H 1S 0.04202 0.01233 0.01218 0.02719 -0.00024 106 2S 0.02211 0.01470 0.00934 0.02511 0.00059 107 15 H 1S -0.00050 -0.00124 -0.00031 -0.00055 0.00000 108 2S -0.00267 -0.00457 -0.00067 -0.00219 0.00003 109 16 H 1S -0.00029 -0.00055 -0.00004 -0.00028 0.00000 110 2S -0.00191 -0.00267 0.00008 -0.00112 0.00001 96 97 98 99 100 96 4YY 0.00065 97 4ZZ -0.00011 0.00101 98 4XY 0.00000 0.00000 0.00079 99 4XZ 0.00000 0.00000 0.00000 0.00049 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00155 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00005 -0.00002 0.00000 -0.00001 0.00000 103 13 H 1S -0.00078 0.00371 0.00004 0.00004 0.00334 104 2S -0.00105 0.00304 0.00002 -0.00001 0.00068 105 14 H 1S -0.00081 0.00122 0.00097 0.00194 0.00237 106 2S -0.00111 0.00094 0.00017 0.00032 0.00055 107 15 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 108 2S -0.00003 0.00008 0.00001 0.00010 0.00000 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S -0.00001 0.00001 -0.00001 0.00000 -0.00001 101 102 103 104 105 101 12 H 1S 0.21627 102 2S 0.10797 0.14104 103 13 H 1S 0.00000 -0.00011 0.21514 104 2S -0.00018 -0.00077 0.10404 0.13011 105 14 H 1S 0.00000 0.00001 -0.00056 -0.00836 0.21528 106 2S -0.00001 0.00042 -0.00867 -0.02533 0.10771 107 15 H 1S -0.00057 -0.00884 0.00000 0.00011 -0.00002 108 2S -0.00848 -0.02596 0.00006 0.00110 -0.00066 109 16 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 110 2S -0.00001 -0.00010 0.00000 0.00000 0.00003 106 107 108 109 110 106 2S 0.14011 107 15 H 1S -0.00060 0.21709 108 2S -0.00206 0.10581 0.13665 109 16 H 1S 0.00004 -0.00002 0.00070 0.21710 110 2S 0.00052 0.00070 0.00427 0.10581 0.13667 Gross orbital populations: 1 1 1 C 1S 1.99187 2 2S 0.70937 3 2PX 0.64879 4 2PY 0.75775 5 2PZ 0.68624 6 3S 0.47935 7 3PX 0.31667 8 3PY 0.19459 9 3PZ 0.28345 10 4XX -0.01246 11 4YY 0.00160 12 4ZZ -0.00517 13 4XY 0.00891 14 4XZ 0.00537 15 4YZ 0.01032 16 2 C 1S 1.99187 17 2S 0.70936 18 2PX 0.64870 19 2PY 0.75771 20 2PZ 0.68624 21 3S 0.47946 22 3PX 0.31676 23 3PY 0.19463 24 3PZ 0.28343 25 4XX -0.01247 26 4YY 0.00160 27 4ZZ -0.00516 28 4XY 0.00891 29 4XZ 0.00536 30 4YZ 0.01032 31 3 H 1S 0.53882 32 2S 0.34222 33 4 H 1S 0.53882 34 2S 0.34223 35 5 C 1S 1.99222 36 2S 0.70211 37 2PX 0.60567 38 2PY 0.73722 39 2PZ 0.70848 40 3S 0.61441 41 3PX 0.37263 42 3PY 0.28717 43 3PZ 0.30847 44 4XX -0.01581 45 4YY 0.01115 46 4ZZ 0.00339 47 4XY 0.00396 48 4XZ 0.00468 49 4YZ 0.00520 50 6 C 1S 1.99212 51 2S 0.69820 52 2PX 0.58123 53 2PY 0.75077 54 2PZ 0.71920 55 3S 0.59788 56 3PX 0.40765 57 3PY 0.22621 58 3PZ 0.31465 59 4XX -0.01939 60 4YY 0.00164 61 4ZZ 0.00727 62 4XY 0.00642 63 4XZ 0.00314 64 4YZ 0.01246 65 7 H 1S 0.53521 66 2S 0.32379 67 8 H 1S 0.53367 68 2S 0.31982 69 9 H 1S 0.53406 70 2S 0.31270 71 10 C 1S 1.99222 72 2S 0.70209 73 2PX 0.60558 74 2PY 0.73710 75 2PZ 0.70858 76 3S 0.61452 77 3PX 0.37272 78 3PY 0.28721 79 3PZ 0.30847 80 4XX -0.01582 81 4YY 0.01114 82 4ZZ 0.00343 83 4XY 0.00396 84 4XZ 0.00467 85 4YZ 0.00519 86 11 C 1S 1.99212 87 2S 0.69819 88 2PX 0.58121 89 2PY 0.75077 90 2PZ 0.71925 91 3S 0.59784 92 3PX 0.40768 93 3PY 0.22619 94 3PZ 0.31466 95 4XX -0.01939 96 4YY 0.00164 97 4ZZ 0.00725 98 4XY 0.00642 99 4XZ 0.00315 100 4YZ 0.01247 101 12 H 1S 0.53518 102 2S 0.32381 103 13 H 1S 0.53407 104 2S 0.31264 105 14 H 1S 0.53367 106 2S 0.31986 107 15 H 1S 0.53589 108 2S 0.30669 109 16 H 1S 0.53589 110 2S 0.30670 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.780266 0.562792 0.372351 -0.046966 0.562505 -0.017311 2 C 0.562792 4.780544 -0.046963 0.372334 -0.043308 -0.026896 3 H 0.372351 -0.046963 0.620885 -0.008761 -0.062761 0.000701 4 H -0.046966 0.372334 -0.008761 0.620881 0.007348 -0.000098 5 C 0.562505 -0.043308 -0.062761 0.007348 5.097216 0.105447 6 C -0.017311 -0.026896 0.000701 -0.000098 0.105447 5.025763 7 H -0.027384 0.006049 -0.007865 -0.000177 0.364082 -0.006018 8 H 0.000330 0.000739 -0.000063 0.000008 -0.010125 0.378470 9 H -0.003032 0.000498 0.000573 -0.000010 -0.009179 0.384801 10 C -0.043290 0.562400 0.007344 -0.062737 -0.033833 -0.017252 11 C -0.026865 -0.017327 -0.000097 0.000703 -0.017256 0.567528 12 H 0.006042 -0.027379 -0.000177 -0.007858 0.000482 0.001219 13 H 0.000498 -0.003046 -0.000010 0.000572 0.000821 -0.034900 14 H 0.000738 0.000333 0.000008 -0.000063 0.001046 -0.038695 15 H -0.015156 -0.028867 -0.000023 0.005890 0.006606 -0.007514 16 H -0.028871 -0.015175 0.005894 -0.000023 0.371862 -0.015806 7 8 9 10 11 12 1 C -0.027384 0.000330 -0.003032 -0.043290 -0.026865 0.006042 2 C 0.006049 0.000739 0.000498 0.562400 -0.017327 -0.027379 3 H -0.007865 -0.000063 0.000573 0.007344 -0.000097 -0.000177 4 H -0.000177 0.000008 -0.000010 -0.062737 0.000703 -0.007858 5 C 0.364082 -0.010125 -0.009179 -0.033833 -0.017256 0.000482 6 C -0.006018 0.378470 0.384801 -0.017252 0.567528 0.001219 7 H 0.573260 0.000416 -0.001051 0.000482 0.001219 -0.000010 8 H 0.000416 0.570765 -0.042906 0.001050 -0.038693 -0.000035 9 H -0.001051 -0.042906 0.553367 0.000817 -0.034908 -0.000032 10 C 0.000482 0.001050 0.000817 5.097405 0.105439 0.364081 11 C 0.001219 -0.038693 -0.034908 0.105439 5.025761 -0.006021 12 H -0.000010 -0.000035 -0.000032 0.364081 -0.006021 0.573255 13 H -0.000032 0.005167 -0.008617 -0.009200 0.384819 -0.001055 14 H -0.000035 -0.008886 0.005170 -0.010112 0.378474 0.000419 15 H -0.000089 0.000589 -0.000005 0.371856 -0.015802 -0.043848 16 H -0.043850 -0.003341 0.001274 0.006618 -0.007536 -0.000090 13 14 15 16 1 C 0.000498 0.000738 -0.015156 -0.028871 2 C -0.003046 0.000333 -0.028867 -0.015175 3 H -0.000010 0.000008 -0.000023 0.005894 4 H 0.000572 -0.000063 0.005890 -0.000023 5 C 0.000821 0.001046 0.006606 0.371862 6 C -0.034900 -0.038695 -0.007514 -0.015806 7 H -0.000032 -0.000035 -0.000089 -0.043850 8 H 0.005167 -0.008886 0.000589 -0.003341 9 H -0.008617 0.005170 -0.000005 0.001274 10 C -0.009200 -0.010112 0.371856 0.006618 11 C 0.384819 0.378474 -0.015802 -0.007536 12 H -0.001055 0.000419 -0.043848 -0.000090 13 H 0.553343 -0.042916 0.001272 -0.000005 14 H -0.042916 0.570796 -0.003341 0.000593 15 H 0.001272 -0.003341 0.565353 0.005662 16 H -0.000005 0.000593 0.005662 0.565388 Mulliken atomic charges: 1 1 C -0.076646 2 C -0.076727 3 H 0.118965 4 H 0.118958 5 C -0.340954 6 C -0.299438 7 H 0.141004 8 H 0.146516 9 H 0.153241 10 C -0.341069 11 C -0.299439 12 H 0.141007 13 H 0.153290 14 H 0.146471 15 H 0.157419 16 H 0.157405 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.042319 2 C 0.042231 3 H 0.000000 4 H 0.000000 5 C -0.042546 6 C 0.000318 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.042643 11 C 0.000321 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 595.0462 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4284 Y= -0.0007 Z= 0.0101 Tot= 0.4285 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6254 YY= -35.6347 ZZ= -36.6139 XY= 0.0017 XZ= 2.5151 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0007 YY= 1.9900 ZZ= 1.0108 XY= 0.0017 XZ= 2.5151 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3682 YYY= -0.0029 ZZZ= 0.1851 XYY= 1.0910 XXY= -0.0055 XXZ= -1.6155 XZZ= 1.0621 YZZ= 0.0015 YYZ= -1.2577 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -407.4905 YYYY= -305.5661 ZZZZ= -102.0071 XXXY= 0.0091 XXXZ= 15.7447 YYYX= 0.0084 YYYZ= -0.0115 ZZZX= 2.7001 ZZZY= 0.0068 XXYY= -117.6970 XXZZ= -79.6081 YYZZ= -70.3953 XXYZ= -0.0004 YYXZ= 4.0557 ZZXY= -0.0009 N-N= 2.275579830126D+02 E-N=-9.974979222149D+02 KE= 2.325060906414D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.18074 15.88331 2 (A)--O -10.18071 15.88161 3 (A)--O -10.17623 15.87723 4 (A)--O -10.17560 15.88853 5 (A)--O -10.16901 15.87445 6 (A)--O -10.16846 15.88480 7 (A)--O -0.80730 1.46074 8 (A)--O -0.74321 1.51985 9 (A)--O -0.71518 1.51859 10 (A)--O -0.61983 1.38675 11 (A)--O -0.57893 1.30125 12 (A)--O -0.51665 1.31423 13 (A)--O -0.49067 0.94592 14 (A)--O -0.46343 0.95467 15 (A)--O -0.42390 1.23622 16 (A)--O -0.40330 1.25987 17 (A)--O -0.40159 1.14714 18 (A)--O -0.36369 1.14967 19 (A)--O -0.35178 1.20820 20 (A)--O -0.33963 1.01577 21 (A)--O -0.33772 1.18989 22 (A)--O -0.22351 1.14783 23 (A)--O -0.21706 1.20652 24 (A)--V -0.00173 1.40527 25 (A)--V 0.02415 1.41218 26 (A)--V 0.09855 0.92843 27 (A)--V 0.11367 0.87536 28 (A)--V 0.13414 1.60859 29 (A)--V 0.14706 0.87336 30 (A)--V 0.14959 1.05085 31 (A)--V 0.15638 0.98924 32 (A)--V 0.17869 1.03738 33 (A)--V 0.20862 0.97742 34 (A)--V 0.21009 1.18825 35 (A)--V 0.24411 1.02365 36 (A)--V 0.25668 1.17854 37 (A)--V 0.29868 1.34784 38 (A)--V 0.32890 1.23473 39 (A)--V 0.36929 1.45908 40 (A)--V 0.43757 1.38499 41 (A)--V 0.46856 1.52400 42 (A)--V 0.50451 1.57816 43 (A)--V 0.51890 1.60687 44 (A)--V 0.55748 1.88075 45 (A)--V 0.57409 1.93336 46 (A)--V 0.58052 1.74222 47 (A)--V 0.61530 1.78701 48 (A)--V 0.63536 2.38446 49 (A)--V 0.64400 2.07274 50 (A)--V 0.66060 2.21124 51 (A)--V 0.68462 2.36182 52 (A)--V 0.68706 1.95085 53 (A)--V 0.74349 2.53342 54 (A)--V 0.75696 2.66571 55 (A)--V 0.82612 2.56406 56 (A)--V 0.86001 2.74443 57 (A)--V 0.87130 2.55769 58 (A)--V 0.87372 2.88970 59 (A)--V 0.87826 2.93115 60 (A)--V 0.89470 2.93659 61 (A)--V 0.90269 2.58414 62 (A)--V 0.94893 2.76869 63 (A)--V 0.96972 2.65150 64 (A)--V 0.97349 2.63830 65 (A)--V 1.00160 2.67430 66 (A)--V 1.01665 2.31542 67 (A)--V 1.07258 2.20829 68 (A)--V 1.08593 2.48064 69 (A)--V 1.13576 2.41688 70 (A)--V 1.17064 2.36823 71 (A)--V 1.25155 2.39523 72 (A)--V 1.29563 2.26435 73 (A)--V 1.40137 2.56352 74 (A)--V 1.41245 2.51407 75 (A)--V 1.49528 2.69292 76 (A)--V 1.54266 2.65630 77 (A)--V 1.62273 2.76013 78 (A)--V 1.62537 2.82080 79 (A)--V 1.74233 2.93227 80 (A)--V 1.77833 2.95795 81 (A)--V 1.82415 3.00877 82 (A)--V 1.94703 3.11474 83 (A)--V 1.95029 3.28600 84 (A)--V 1.97561 3.12314 85 (A)--V 1.99793 3.33989 86 (A)--V 2.01567 3.31437 87 (A)--V 2.05908 3.44162 88 (A)--V 2.07010 3.31205 89 (A)--V 2.10685 3.46455 90 (A)--V 2.15529 3.57450 91 (A)--V 2.21653 3.56972 92 (A)--V 2.22357 3.51402 93 (A)--V 2.26466 3.61386 94 (A)--V 2.29183 3.54335 95 (A)--V 2.29595 3.54418 96 (A)--V 2.45500 3.72341 97 (A)--V 2.55650 4.20955 98 (A)--V 2.59646 4.07226 99 (A)--V 2.62014 4.39591 100 (A)--V 2.63210 4.01358 101 (A)--V 2.69924 4.31105 102 (A)--V 2.71701 4.46192 103 (A)--V 2.88783 4.78445 104 (A)--V 3.08394 4.83361 105 (A)--V 4.14091 10.17677 106 (A)--V 4.25035 10.40626 107 (A)--V 4.28586 10.16294 108 (A)--V 4.30668 10.33710 109 (A)--V 4.44025 10.44749 110 (A)--V 4.54819 10.27215 Total kinetic energy from orbitals= 2.325060906414D+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 Analyzing the SCF density Job title: Title Card Required Storage needed: 37194 in NPA, 49001 in NBO ( 6290660 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99903 -10.01656 2 C 1 S Val( 2S) 0.95358 -0.14768 3 C 1 S Ryd( 3S) 0.00085 1.11965 4 C 1 S Ryd( 4S) 0.00005 4.14016 5 C 1 px Val( 2p) 1.07037 -0.06203 6 C 1 px Ryd( 3p) 0.00315 0.75434 7 C 1 py Val( 2p) 1.09677 -0.01886 8 C 1 py Ryd( 3p) 0.00405 0.75705 9 C 1 pz Val( 2p) 1.12325 -0.05444 10 C 1 pz Ryd( 3p) 0.00391 0.88693 11 C 1 dxy Ryd( 3d) 0.00058 2.16535 12 C 1 dxz Ryd( 3d) 0.00050 2.24506 13 C 1 dyz Ryd( 3d) 0.00070 2.21135 14 C 1 dx2y2 Ryd( 3d) 0.00055 2.28407 15 C 1 dz2 Ryd( 3d) 0.00044 2.04253 16 C 2 S Cor( 1S) 1.99903 -10.01661 17 C 2 S Val( 2S) 0.95363 -0.14774 18 C 2 S Ryd( 3S) 0.00085 1.11951 19 C 2 S Ryd( 4S) 0.00005 4.14020 20 C 2 px Val( 2p) 1.07029 -0.06203 21 C 2 px Ryd( 3p) 0.00315 0.75427 22 C 2 py Val( 2p) 1.09667 -0.01885 23 C 2 py Ryd( 3p) 0.00404 0.75668 24 C 2 pz Val( 2p) 1.12332 -0.05442 25 C 2 pz Ryd( 3p) 0.00391 0.88721 26 C 2 dxy Ryd( 3d) 0.00058 2.16530 27 C 2 dxz Ryd( 3d) 0.00050 2.24474 28 C 2 dyz Ryd( 3d) 0.00070 2.21111 29 C 2 dx2y2 Ryd( 3d) 0.00055 2.28406 30 C 2 dz2 Ryd( 3d) 0.00044 2.04259 31 H 3 S Val( 1S) 0.77292 0.11364 32 H 3 S Ryd( 2S) 0.00107 0.58717 33 H 4 S Val( 1S) 0.77294 0.11365 34 H 4 S Ryd( 2S) 0.00107 0.58721 35 C 5 S Cor( 1S) 1.99919 -10.04477 36 C 5 S Val( 2S) 1.06162 -0.21493 37 C 5 S Ryd( 3S) 0.00140 1.25046 38 C 5 S Ryd( 4S) 0.00005 4.30164 39 C 5 px Val( 2p) 1.00924 -0.07396 40 C 5 px Ryd( 3p) 0.00385 0.67124 41 C 5 py Val( 2p) 1.19170 -0.04931 42 C 5 py Ryd( 3p) 0.00366 0.89832 43 C 5 pz Val( 2p) 1.14907 -0.05650 44 C 5 pz Ryd( 3p) 0.00238 0.68576 45 C 5 dxy Ryd( 3d) 0.00033 2.02259 46 C 5 dxz Ryd( 3d) 0.00041 2.14158 47 C 5 dyz Ryd( 3d) 0.00048 2.07318 48 C 5 dx2y2 Ryd( 3d) 0.00094 2.13620 49 C 5 dz2 Ryd( 3d) 0.00090 2.12356 50 C 6 S Cor( 1S) 1.99914 -10.04106 51 C 6 S Val( 2S) 1.06811 -0.22276 52 C 6 S Ryd( 3S) 0.00215 1.20562 53 C 6 S Ryd( 4S) 0.00004 4.27708 54 C 6 px Val( 2p) 1.03152 -0.07661 55 C 6 px Ryd( 3p) 0.00346 0.73025 56 C 6 py Val( 2p) 1.13276 -0.04730 57 C 6 py Ryd( 3p) 0.00364 0.59433 58 C 6 pz Val( 2p) 1.21311 -0.04832 59 C 6 pz Ryd( 3p) 0.00341 0.88488 60 C 6 dxy Ryd( 3d) 0.00067 1.99131 61 C 6 dxz Ryd( 3d) 0.00041 1.92145 62 C 6 dyz Ryd( 3d) 0.00088 2.21620 63 C 6 dx2y2 Ryd( 3d) 0.00046 2.26353 64 C 6 dz2 Ryd( 3d) 0.00056 2.06906 65 H 7 S Val( 1S) 0.76879 0.11180 66 H 7 S Ryd( 2S) 0.00071 0.61001 67 H 8 S Val( 1S) 0.77091 0.10913 68 H 8 S Ryd( 2S) 0.00083 0.63210 69 H 9 S Val( 1S) 0.76668 0.12036 70 H 9 S Ryd( 2S) 0.00080 0.63135 71 C 10 S Cor( 1S) 1.99919 -10.04483 72 C 10 S Val( 2S) 1.06173 -0.21502 73 C 10 S Ryd( 3S) 0.00140 1.25060 74 C 10 S Ryd( 4S) 0.00005 4.30152 75 C 10 px Val( 2p) 1.00920 -0.07398 76 C 10 px Ryd( 3p) 0.00385 0.67123 77 C 10 py Val( 2p) 1.19158 -0.04933 78 C 10 py Ryd( 3p) 0.00366 0.89809 79 C 10 pz Val( 2p) 1.14926 -0.05648 80 C 10 pz Ryd( 3p) 0.00238 0.68587 81 C 10 dxy Ryd( 3d) 0.00033 2.02279 82 C 10 dxz Ryd( 3d) 0.00041 2.14092 83 C 10 dyz Ryd( 3d) 0.00048 2.07289 84 C 10 dx2y2 Ryd( 3d) 0.00094 2.13597 85 C 10 dz2 Ryd( 3d) 0.00090 2.12416 86 C 11 S Cor( 1S) 1.99914 -10.04105 87 C 11 S Val( 2S) 1.06808 -0.22275 88 C 11 S Ryd( 3S) 0.00215 1.20560 89 C 11 S Ryd( 4S) 0.00004 4.27705 90 C 11 px Val( 2p) 1.03154 -0.07660 91 C 11 px Ryd( 3p) 0.00346 0.73021 92 C 11 py Val( 2p) 1.13277 -0.04730 93 C 11 py Ryd( 3p) 0.00364 0.59444 94 C 11 pz Val( 2p) 1.21319 -0.04833 95 C 11 pz Ryd( 3p) 0.00341 0.88479 96 C 11 dxy Ryd( 3d) 0.00067 1.99101 97 C 11 dxz Ryd( 3d) 0.00041 1.92160 98 C 11 dyz Ryd( 3d) 0.00088 2.21652 99 C 11 dx2y2 Ryd( 3d) 0.00046 2.26378 100 C 11 dz2 Ryd( 3d) 0.00056 2.06862 101 H 12 S Val( 1S) 0.76878 0.11177 102 H 12 S Ryd( 2S) 0.00071 0.61004 103 H 13 S Val( 1S) 0.76665 0.12040 104 H 13 S Ryd( 2S) 0.00080 0.63141 105 H 14 S Val( 1S) 0.77093 0.10912 106 H 14 S Ryd( 2S) 0.00083 0.63208 107 H 15 S Val( 1S) 0.77293 0.10700 108 H 15 S Ryd( 2S) 0.00096 0.68978 109 H 16 S Val( 1S) 0.77294 0.10698 110 H 16 S Ryd( 2S) 0.00096 0.68986 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.25778 1.99903 4.24398 0.01477 6.25778 C 2 -0.25771 1.99903 4.24391 0.01477 6.25771 H 3 0.22601 0.00000 0.77292 0.00107 0.77399 H 4 0.22599 0.00000 0.77294 0.00107 0.77401 C 5 -0.42521 1.99919 4.41162 0.01440 6.42521 C 6 -0.46032 1.99914 4.44550 0.01568 6.46032 H 7 0.23051 0.00000 0.76879 0.00071 0.76949 H 8 0.22826 0.00000 0.77091 0.00083 0.77174 H 9 0.23252 0.00000 0.76668 0.00080 0.76748 C 10 -0.42536 1.99919 4.41177 0.01440 6.42536 C 11 -0.46040 1.99914 4.44558 0.01568 6.46040 H 12 0.23052 0.00000 0.76878 0.00071 0.76948 H 13 0.23255 0.00000 0.76665 0.00080 0.76745 H 14 0.22824 0.00000 0.77093 0.00083 0.77176 H 15 0.22611 0.00000 0.77293 0.00096 0.77389 H 16 0.22610 0.00000 0.77294 0.00096 0.77390 ======================================================================= * Total * 0.00000 11.99473 33.90683 0.09844 46.00000 Natural Population -------------------------------------------------------- Core 11.99473 ( 99.9561% of 12) Valence 33.90683 ( 99.7260% of 34) Natural Minimal Basis 45.90156 ( 99.7860% of 46) Natural Rydberg Basis 0.09844 ( 0.2140% of 46) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 3.29)3p( 0.01) C 2 [core]2S( 0.95)2p( 3.29)3p( 0.01) H 3 1S( 0.77) H 4 1S( 0.77) C 5 [core]2S( 1.06)2p( 3.35)3p( 0.01) C 6 [core]2S( 1.07)2p( 3.38)3p( 0.01) H 7 1S( 0.77) H 8 1S( 0.77) H 9 1S( 0.77) C 10 [core]2S( 1.06)2p( 3.35)3p( 0.01) C 11 [core]2S( 1.07)2p( 3.38)3p( 0.01) H 12 1S( 0.77) H 13 1S( 0.77) H 14 1S( 0.77) H 15 1S( 0.77) H 16 1S( 0.77) 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 42.82137 3.17863 6 14 0 3 3 3 0.54 2(2) 1.90 42.82137 3.17863 6 14 0 3 3 3 0.54 3(1) 1.80 42.82137 3.17863 6 14 0 3 3 3 0.54 4(2) 1.80 42.82137 3.17863 6 14 0 3 3 3 0.54 5(1) 1.70 44.88334 1.11666 6 17 0 0 0 3 0.40 6(2) 1.70 44.88334 1.11666 6 17 0 0 0 3 0.40 7(1) 1.60 44.88334 1.11666 6 17 0 0 0 3 0.40 8(2) 1.60 44.10397 1.89603 6 16 0 1 1 3 0.54 9(3) 1.60 44.88334 1.11666 6 17 0 0 0 3 0.40 10(1) 1.50 44.88334 1.11666 6 17 0 0 0 3 0.40 11(2) 1.50 44.10397 1.89603 6 16 0 1 1 3 0.54 12(3) 1.50 44.88334 1.11666 6 17 0 0 0 3 0.40 13(1) 1.70 44.88334 1.11666 6 17 0 0 0 3 0.40 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 11.99468 ( 99.956% of 12) Valence Lewis 32.88866 ( 96.731% of 34) ================== ============================ Total Lewis 44.88334 ( 97.572% of 46) ----------------------------------------------------- Valence non-Lewis 1.05744 ( 2.299% of 46) Rydberg non-Lewis 0.05922 ( 0.129% of 46) ================== ============================ Total non-Lewis 1.11666 ( 2.428% of 46) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97987) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.19%)p 1.84( 64.78%)d 0.00( 0.04%) 0.0000 0.5932 -0.0058 0.0018 -0.0744 -0.0199 0.7993 0.0170 0.0478 -0.0212 0.0004 0.0021 0.0018 -0.0164 -0.0090 ( 50.00%) 0.7071* C 2 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) 0.0000 0.5932 -0.0058 0.0018 -0.0747 -0.0199 -0.7992 -0.0170 0.0483 -0.0212 -0.0004 0.0021 -0.0018 -0.0164 -0.0090 2. (1.97783) BD ( 1) C 1 - H 3 ( 61.37%) 0.7834* C 1 s( 28.76%)p 2.48( 71.18%)d 0.00( 0.06%) -0.0004 0.5361 0.0148 -0.0012 -0.4116 0.0026 -0.3989 0.0059 -0.6190 0.0108 0.0084 0.0150 0.0141 -0.0009 0.0078 ( 38.63%) 0.6215* H 3 s(100.00%) 1.0000 0.0015 3. (1.98692) BD ( 1) C 1 - C 5 ( 50.33%) 0.7095* C 1 s( 36.04%)p 1.77( 63.93%)d 0.00( 0.04%) 0.0001 -0.6002 0.0117 0.0003 -0.4480 -0.0070 0.4327 0.0326 -0.5002 -0.0033 0.0104 -0.0136 0.0085 -0.0022 -0.0004 ( 49.67%) 0.7047* C 5 s( 36.60%)p 1.73( 63.36%)d 0.00( 0.04%) -0.0002 -0.6046 0.0194 -0.0029 0.5355 0.0370 -0.4022 -0.0003 0.4282 0.0203 0.0135 -0.0138 0.0079 -0.0026 0.0019 4. (1.70505) BD ( 2) C 1 - C 5 ( 51.42%) 0.7171* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0006 -0.0053 0.0016 0.0003 0.7894 -0.0198 0.1134 -0.0026 -0.6026 0.0083 0.0003 0.0003 0.0029 0.0128 -0.0142 ( 48.58%) 0.6970* C 5 s( 2.30%)p42.41( 97.65%)d 0.02( 0.05%) 0.0011 0.1509 0.0155 0.0019 0.7823 -0.0340 0.2124 -0.0069 -0.5640 0.0090 0.0072 0.0000 -0.0115 -0.0119 0.0139 5. (1.97784) BD ( 1) C 2 - H 4 ( 61.37%) 0.7834* C 2 s( 28.76%)p 2.48( 71.18%)d 0.00( 0.06%) -0.0004 0.5361 0.0148 -0.0012 -0.4112 0.0025 0.3986 -0.0059 -0.6194 0.0107 -0.0084 0.0150 -0.0141 -0.0009 0.0078 ( 38.63%) 0.6215* H 4 s(100.00%) 1.0000 0.0015 6. (1.98693) BD ( 1) C 2 - C 10 ( 50.33%) 0.7095* C 2 s( 36.03%)p 1.77( 63.93%)d 0.00( 0.04%) 0.0001 -0.6002 0.0116 0.0003 -0.4482 -0.0070 -0.4329 -0.0326 -0.4999 -0.0032 -0.0104 -0.0136 -0.0085 -0.0022 -0.0003 ( 49.67%) 0.7048* C 10 s( 36.59%)p 1.73( 63.37%)d 0.00( 0.04%) -0.0002 -0.6046 0.0194 -0.0029 0.5355 0.0370 0.4024 0.0003 0.4281 0.0203 -0.0135 -0.0137 -0.0079 -0.0026 0.0019 7. (1.70506) BD ( 2) C 2 - C 10 ( 51.42%) 0.7170* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0006 -0.0055 0.0016 0.0003 0.7895 -0.0198 -0.1141 0.0027 -0.6023 0.0083 -0.0004 0.0003 -0.0029 0.0128 -0.0142 ( 48.58%) 0.6970* C 10 s( 2.31%)p42.28( 97.64%)d 0.02( 0.05%) 0.0011 0.1512 0.0155 0.0019 0.7825 -0.0340 -0.2131 0.0069 -0.5634 0.0090 -0.0072 0.0000 0.0115 -0.0120 0.0138 8. (1.98817) BD ( 1) C 5 - H 7 ( 61.53%) 0.7844* C 5 s( 29.57%)p 2.38( 70.37%)d 0.00( 0.06%) 0.0001 -0.5437 -0.0009 0.0016 -0.0580 -0.0028 0.8322 0.0037 0.0873 -0.0129 0.0008 -0.0016 -0.0047 0.0217 0.0117 ( 38.47%) 0.6202* H 7 s(100.00%) -1.0000 -0.0009 9. (1.97566) BD ( 1) C 5 - H 16 ( 61.29%) 0.7829* C 5 s( 31.44%)p 2.18( 68.50%)d 0.00( 0.07%) -0.0001 0.5606 0.0117 -0.0007 0.3094 -0.0074 0.3147 -0.0246 0.6994 0.0177 0.0030 0.0101 0.0135 -0.0033 0.0187 ( 38.71%) 0.6222* H 16 s(100.00%) 1.0000 0.0019 10. (1.98119) BD ( 1) C 6 - H 8 ( 61.39%) 0.7835* C 6 s( 30.39%)p 2.29( 69.55%)d 0.00( 0.06%) 0.0002 -0.5512 -0.0102 0.0009 -0.3471 -0.0131 0.4249 0.0114 -0.6277 0.0115 0.0103 -0.0165 0.0137 0.0003 -0.0077 ( 38.61%) 0.6214* H 8 s(100.00%) -1.0000 -0.0012 11. (1.98370) BD ( 1) C 6 - H 9 ( 61.66%) 0.7852* C 6 s( 30.79%)p 2.25( 69.14%)d 0.00( 0.06%) 0.0002 -0.5548 -0.0096 0.0009 0.1337 -0.0155 0.4252 0.0108 0.7017 0.0008 -0.0003 -0.0028 -0.0170 0.0059 -0.0169 ( 38.34%) 0.6192* H 9 s(100.00%) -1.0000 -0.0012 12. (1.99522) BD ( 1) C 6 - C 11 ( 50.00%) 0.7071* C 6 s( 37.48%)p 1.67( 62.48%)d 0.00( 0.04%) 0.0001 0.6116 -0.0261 0.0023 -0.0183 0.0093 0.7890 0.0420 0.0082 -0.0030 0.0002 0.0012 0.0002 -0.0186 -0.0086 ( 50.00%) 0.7071* C 11 s( 37.48%)p 1.67( 62.48%)d 0.00( 0.04%) 0.0001 0.6116 -0.0261 0.0023 -0.0189 0.0093 -0.7890 -0.0420 0.0070 -0.0030 -0.0002 0.0012 -0.0001 -0.0186 -0.0086 13. (1.71650) BD ( 2) C 6 - C 11 ( 50.00%) 0.7071* C 6 s( 1.34%)p73.63( 98.62%)d 0.03( 0.05%) -0.0007 -0.1132 -0.0242 -0.0010 0.9270 -0.0354 0.1128 -0.0070 -0.3356 0.0140 0.0198 0.0028 -0.0072 0.0010 0.0009 ( 50.00%) 0.7071* C 11 s( 1.34%)p73.69( 98.62%)d 0.03( 0.05%) -0.0007 -0.1131 -0.0242 -0.0010 0.9269 -0.0354 -0.1129 0.0070 -0.3357 0.0140 -0.0198 0.0027 0.0072 0.0010 0.0009 14. (1.98818) BD ( 1) C 10 - H 12 ( 61.54%) 0.7844* C 10 s( 29.57%)p 2.38( 70.37%)d 0.00( 0.06%) -0.0001 0.5437 0.0009 -0.0016 0.0581 0.0028 0.8321 0.0037 -0.0880 0.0129 0.0008 0.0015 -0.0047 -0.0217 -0.0117 ( 38.46%) 0.6202* H 12 s(100.00%) 1.0000 0.0009 15. (1.97566) BD ( 1) C 10 - H 15 ( 61.29%) 0.7829* C 10 s( 31.44%)p 2.18( 68.49%)d 0.00( 0.07%) -0.0001 0.5606 0.0117 -0.0007 0.3089 -0.0074 -0.3142 0.0246 0.6999 0.0176 -0.0030 0.0101 -0.0135 -0.0032 0.0187 ( 38.71%) 0.6222* H 15 s(100.00%) 1.0000 0.0019 16. (1.98366) BD ( 1) C 11 - H 13 ( 61.66%) 0.7852* C 11 s( 30.80%)p 2.24( 69.14%)d 0.00( 0.06%) -0.0002 0.5549 0.0096 -0.0009 -0.1333 0.0155 0.4264 0.0107 -0.7011 -0.0008 -0.0003 0.0028 -0.0170 -0.0060 0.0168 ( 38.34%) 0.6192* H 13 s(100.00%) 1.0000 0.0012 17. (1.98122) BD ( 1) C 11 - H 14 ( 61.39%) 0.7835* C 11 s( 30.39%)p 2.29( 69.55%)d 0.00( 0.06%) -0.0002 0.5512 0.0102 -0.0009 0.3474 0.0131 0.4237 0.0114 0.6284 -0.0115 0.0103 0.0166 0.0137 -0.0003 0.0077 ( 38.61%) 0.6214* H 14 s(100.00%) 1.0000 0.0012 18. (1.99903) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0004 0.0000 -0.0001 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99903) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0004 0.0000 0.0001 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99918) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 -0.0007 0.0000 -0.0004 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99913) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0007 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99918) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 -0.0007 0.0000 0.0004 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99913) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (0.00490) RY*( 1) C 1 s( 0.01%)p99.99( 93.42%)d99.99( 6.57%) 0.0000 0.0075 0.0039 0.0054 0.0103 0.4850 0.0228 0.2806 0.0118 0.7871 0.1692 0.0756 0.1557 0.0499 0.0677 25. (0.00310) RY*( 2) C 1 s( 1.67%)p57.28( 95.62%)d 1.62( 2.71%) 0.0000 0.0022 0.1290 0.0063 0.0137 -0.4947 -0.0289 0.8423 0.0234 -0.0219 0.0366 0.0656 -0.0170 0.0657 0.1298 26. (0.00100) RY*( 3) C 1 s( 18.54%)p 4.07( 75.39%)d 0.33( 6.07%) 0.0000 -0.0049 0.4292 0.0345 -0.0127 -0.5836 0.0107 -0.3903 0.0124 0.5104 -0.1935 0.0623 0.1120 -0.0712 0.0420 27. (0.00075) RY*( 4) C 1 s( 9.01%)p 0.86( 7.74%)d 9.25( 83.26%) 0.0000 0.0027 0.2973 0.0408 -0.0002 0.1861 0.0001 0.1153 0.0103 -0.1713 -0.4546 -0.0327 0.6026 0.3839 -0.3382 28. (0.00021) RY*( 5) C 1 s( 63.33%)p 0.17( 10.63%)d 0.41( 26.04%) 0.0000 0.0039 0.7958 0.0059 0.0117 0.2498 0.0096 -0.0380 0.0081 -0.2054 0.3923 0.0723 -0.2546 0.1528 0.1143 29. (0.00011) RY*( 6) C 1 s( 2.95%)p 0.39( 1.16%)d32.48( 95.88%) 0.0000 -0.0012 0.1449 -0.0924 0.0102 -0.0410 -0.0199 0.0868 0.0093 -0.0429 0.3729 -0.2893 0.3314 -0.6406 -0.4647 30. (0.00005) RY*( 7) C 1 s( 79.97%)p 0.00( 0.37%)d 0.25( 19.66%) 31. (0.00001) RY*( 8) C 1 s( 6.57%)p 1.61( 10.60%)d12.60( 82.83%) 32. (0.00001) RY*( 9) C 1 s( 10.64%)p 0.01( 0.09%)d 8.39( 89.27%) 33. (0.00001) RY*(10) C 1 s( 7.32%)p 0.70( 5.13%)d11.96( 87.55%) 34. (0.00490) RY*( 1) C 2 s( 0.01%)p 1.00( 93.43%)d 0.07( 6.56%) 0.0000 0.0075 0.0037 0.0054 0.0103 0.4850 -0.0228 -0.2799 0.0118 0.7874 -0.1692 0.0756 -0.1556 0.0497 0.0678 35. (0.00310) RY*( 2) C 2 s( 1.67%)p57.40( 95.62%)d 1.63( 2.71%) 0.0000 0.0022 0.1289 0.0063 0.0137 -0.4951 0.0289 -0.8420 0.0233 -0.0208 -0.0365 0.0657 0.0171 0.0657 0.1299 36. (0.00100) RY*( 3) C 2 s( 18.51%)p 4.07( 75.41%)d 0.33( 6.08%) 0.0000 -0.0049 0.4289 0.0343 -0.0127 -0.5833 -0.0107 0.3912 0.0124 0.5102 0.1938 0.0621 -0.1121 -0.0708 0.0420 37. (0.00075) RY*( 4) C 2 s( 9.00%)p 0.86( 7.74%)d 9.25( 83.26%) 0.0000 0.0027 0.2972 0.0408 -0.0002 0.1861 -0.0001 -0.1156 0.0103 -0.1712 0.4542 -0.0328 -0.6028 0.3847 -0.3374 38. (0.00021) RY*( 5) C 2 s( 63.33%)p 0.17( 10.61%)d 0.41( 26.06%) 0.0000 0.0040 0.7958 0.0066 0.0117 0.2496 -0.0096 0.0377 0.0081 -0.2051 -0.3918 0.0726 0.2553 0.1532 0.1147 39. (0.00011) RY*( 6) C 2 s( 2.98%)p 0.39( 1.17%)d32.16( 95.85%) 0.0000 -0.0012 0.1461 -0.0920 0.0102 -0.0409 0.0199 -0.0869 0.0092 -0.0430 -0.3730 -0.2892 -0.3317 -0.6404 -0.4645 40. (0.00005) RY*( 7) C 2 s( 80.00%)p 0.00( 0.37%)d 0.25( 19.63%) 41. (0.00001) RY*( 8) C 2 s( 6.55%)p 1.62( 10.60%)d12.65( 82.86%) 42. (0.00001) RY*( 9) C 2 s( 10.65%)p 0.01( 0.09%)d 8.38( 89.26%) 43. (0.00001) RY*(10) C 2 s( 7.32%)p 0.70( 5.13%)d11.96( 87.55%) 44. (0.00107) RY*( 1) H 3 s(100.00%) -0.0015 1.0000 45. (0.00107) RY*( 1) H 4 s(100.00%) -0.0015 1.0000 46. (0.00353) RY*( 1) C 5 s( 1.37%)p66.57( 91.37%)d 5.29( 7.26%) 0.0000 -0.0171 0.1159 0.0009 -0.0088 -0.1918 -0.0196 -0.8695 -0.0052 -0.3468 0.0793 0.0828 0.0740 0.1852 0.1402 47. (0.00161) RY*( 2) C 5 s( 3.10%)p30.24( 93.78%)d 1.01( 3.12%) 0.0000 0.0170 0.1383 -0.1077 -0.0101 0.7509 0.0253 -0.3503 -0.0354 0.4993 -0.0174 -0.0484 0.0105 0.1078 -0.1297 48. (0.00116) RY*( 3) C 5 s( 49.49%)p 0.93( 45.88%)d 0.09( 4.63%) 0.0000 -0.0196 0.6984 0.0824 -0.0368 -0.4390 -0.0047 -0.0395 0.0003 0.5129 -0.1056 0.0643 0.0031 -0.1606 0.0724 49. (0.00069) RY*( 4) C 5 s( 8.98%)p 2.92( 26.23%)d 7.22( 64.80%) 0.0000 0.0033 0.2861 0.0889 -0.0108 0.3915 0.0030 0.0676 -0.0059 -0.3229 0.0207 0.2058 -0.1854 -0.5101 0.5573 50. (0.00009) RY*( 5) C 5 s( 3.33%)p 1.96( 6.53%)d27.05( 90.13%) 51. (0.00007) RY*( 6) C 5 s( 19.87%)p 0.49( 9.65%)d 3.55( 70.49%) 52. (0.00003) RY*( 7) C 5 s( 5.15%)p 0.32( 1.64%)d18.10( 93.21%) 53. (0.00000) RY*( 8) C 5 s( 11.33%)p 1.39( 15.75%)d 6.44( 72.92%) 54. (0.00001) RY*( 9) C 5 s( 5.92%)p 1.32( 7.83%)d14.57( 86.25%) 55. (0.00000) RY*(10) C 5 s( 91.56%)p 0.02( 1.48%)d 0.08( 6.96%) 56. (0.00364) RY*( 1) C 6 s( 0.14%)p99.99( 92.51%)d53.92( 7.35%) 0.0000 0.0008 0.0369 -0.0012 0.0052 0.3588 0.0023 -0.0472 0.0128 0.8910 0.0979 -0.0170 0.2518 -0.0046 0.0148 57. (0.00176) RY*( 2) C 6 s( 6.42%)p14.29( 91.70%)d 0.29( 1.88%) 0.0000 0.0098 0.2368 -0.0895 -0.0012 0.1656 0.0480 -0.9352 -0.0020 -0.1122 0.1034 -0.0045 -0.0897 0.0073 -0.0048 58. (0.00150) RY*( 3) C 6 s( 45.35%)p 1.01( 45.91%)d 0.19( 8.75%) 0.0000 -0.0254 0.6649 0.1037 0.0387 0.5772 0.0178 0.2609 -0.0154 -0.2363 -0.2030 0.0939 0.0424 -0.1649 0.0921 59. (0.00084) RY*( 4) C 6 s( 11.99%)p 3.23( 38.68%)d 4.12( 49.33%) 0.0000 0.0096 0.3417 0.0550 -0.0021 -0.5706 0.0168 -0.1380 0.0025 0.2048 -0.6184 0.1059 0.2494 -0.1319 0.1420 60. (0.00009) RY*( 5) C 6 s( 5.27%)p 0.63( 3.31%)d17.36( 91.42%) 61. (0.00005) RY*( 6) C 6 s( 20.63%)p 0.40( 8.24%)d 3.45( 71.12%) 62. (0.00001) RY*( 7) C 6 s( 0.28%)p15.48( 4.34%)d99.99( 95.38%) 63. (0.00001) RY*( 8) C 6 s( 11.57%)p 1.16( 13.43%)d 6.48( 75.00%) 64. (0.00000) RY*( 9) C 6 s( 98.35%)p 0.01( 1.26%)d 0.00( 0.39%) 65. (0.00001) RY*(10) C 6 s( 0.01%)p59.25( 0.83%)d99.99( 99.15%) 66. (0.00071) RY*( 1) H 7 s(100.00%) -0.0009 1.0000 67. (0.00083) RY*( 1) H 8 s(100.00%) -0.0012 1.0000 68. (0.00080) RY*( 1) H 9 s(100.00%) -0.0012 1.0000 69. (0.00353) RY*( 1) C 10 s( 1.38%)p66.25( 91.36%)d 5.26( 7.26%) 0.0000 -0.0171 0.1162 0.0009 -0.0088 -0.1914 0.0195 0.8695 -0.0053 -0.3472 -0.0793 0.0828 -0.0738 0.1851 0.1404 70. (0.00161) RY*( 2) C 10 s( 3.04%)p30.83( 93.81%)d 1.04( 3.15%) 0.0000 0.0171 0.1360 -0.1079 -0.0099 0.7520 -0.0254 0.3502 -0.0354 0.4979 0.0172 -0.0487 -0.0106 0.1085 -0.1302 71. (0.00116) RY*( 3) C 10 s( 49.60%)p 0.92( 45.76%)d 0.09( 4.64%) 0.0000 -0.0196 0.6992 0.0820 -0.0368 -0.4364 0.0047 0.0406 0.0002 0.5140 0.1059 0.0642 -0.0029 -0.1607 0.0722 72. (0.00069) RY*( 4) C 10 s( 8.93%)p 2.94( 26.28%)d 7.25( 64.78%) 0.0000 0.0033 0.2854 0.0887 -0.0108 0.3922 -0.0030 -0.0678 -0.0060 -0.3228 -0.0202 0.2053 0.1858 -0.5101 0.5573 73. (0.00009) RY*( 5) C 10 s( 3.30%)p 1.97( 6.51%)d27.31( 90.19%) 74. (0.00007) RY*( 6) C 10 s( 19.90%)p 0.49( 9.69%)d 3.54( 70.41%) 75. (0.00003) RY*( 7) C 10 s( 5.13%)p 0.32( 1.64%)d18.18( 93.24%) 76. (0.00000) RY*( 8) C 10 s( 11.31%)p 1.39( 15.76%)d 6.45( 72.93%) 77. (0.00001) RY*( 9) C 10 s( 5.93%)p 1.32( 7.84%)d14.55( 86.23%) 78. (0.00000) RY*(10) C 10 s( 91.58%)p 0.02( 1.48%)d 0.08( 6.95%) 79. (0.00364) RY*( 1) C 11 s( 0.14%)p99.99( 92.51%)d53.97( 7.35%) 0.0000 0.0008 0.0369 -0.0012 0.0052 0.3588 -0.0023 0.0457 0.0128 0.8911 -0.0979 -0.0174 -0.2518 -0.0051 0.0141 80. (0.00176) RY*( 2) C 11 s( 6.42%)p14.29( 91.69%)d 0.29( 1.89%) 0.0000 0.0098 0.2368 -0.0894 -0.0013 0.1668 -0.0480 0.9351 -0.0021 -0.1111 -0.1036 -0.0045 0.0899 0.0073 -0.0046 81. (0.00150) RY*( 3) C 11 s( 45.39%)p 1.01( 45.81%)d 0.19( 8.80%) 0.0000 -0.0254 0.6652 0.1038 0.0387 0.5762 -0.0179 -0.2611 -0.0153 -0.2363 0.2039 0.0941 -0.0429 -0.1648 0.0923 82. (0.00084) RY*( 4) C 11 s( 11.94%)p 3.25( 38.78%)d 4.13( 49.28%) 0.0000 0.0097 0.3410 0.0548 -0.0022 -0.5710 -0.0168 0.1389 0.0025 0.2053 0.6182 0.1056 -0.2494 -0.1313 0.1417 83. (0.00009) RY*( 5) C 11 s( 5.30%)p 0.63( 3.33%)d17.25( 91.37%) 84. (0.00005) RY*( 6) C 11 s( 20.61%)p 0.40( 8.23%)d 3.45( 71.16%) 85. (0.00001) RY*( 7) C 11 s( 0.28%)p15.64( 4.35%)d99.99( 95.37%) 86. (0.00001) RY*( 8) C 11 s( 11.57%)p 1.16( 13.42%)d 6.49( 75.01%) 87. (0.00000) RY*( 9) C 11 s( 98.35%)p 0.01( 1.26%)d 0.00( 0.39%) 88. (0.00001) RY*(10) C 11 s( 0.01%)p54.74( 0.82%)d99.99( 99.16%) 89. (0.00071) RY*( 1) H 12 s(100.00%) -0.0009 1.0000 90. (0.00080) RY*( 1) H 13 s(100.00%) -0.0012 1.0000 91. (0.00083) RY*( 1) H 14 s(100.00%) -0.0012 1.0000 92. (0.00096) RY*( 1) H 15 s(100.00%) -0.0019 1.0000 93. (0.00096) RY*( 1) H 16 s(100.00%) -0.0019 1.0000 94. (0.01899) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.19%)p 1.84( 64.78%)d 0.00( 0.04%) 0.0000 -0.5932 0.0058 -0.0018 0.0744 0.0199 -0.7993 -0.0170 -0.0478 0.0212 -0.0004 -0.0021 -0.0018 0.0164 0.0090 ( 50.00%) -0.7071* C 2 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) 0.0000 -0.5932 0.0058 -0.0018 0.0747 0.0199 0.7992 0.0170 -0.0483 0.0212 0.0004 -0.0021 0.0018 0.0164 0.0090 95. (0.01444) BD*( 1) C 1 - H 3 ( 38.63%) 0.6215* C 1 s( 28.76%)p 2.48( 71.18%)d 0.00( 0.06%) 0.0004 -0.5361 -0.0148 0.0012 0.4116 -0.0026 0.3989 -0.0059 0.6190 -0.0108 -0.0084 -0.0150 -0.0141 0.0009 -0.0078 ( 61.37%) -0.7834* H 3 s(100.00%) -1.0000 -0.0015 96. (0.01192) BD*( 1) C 1 - C 5 ( 49.67%) 0.7047* C 1 s( 36.04%)p 1.77( 63.93%)d 0.00( 0.04%) -0.0001 0.6002 -0.0117 -0.0003 0.4480 0.0070 -0.4327 -0.0326 0.5002 0.0033 -0.0104 0.0136 -0.0085 0.0022 0.0004 ( 50.33%) -0.7095* C 5 s( 36.60%)p 1.73( 63.36%)d 0.00( 0.04%) 0.0002 0.6046 -0.0194 0.0029 -0.5355 -0.0370 0.4022 0.0003 -0.4282 -0.0203 -0.0135 0.0138 -0.0079 0.0026 -0.0019 97. (0.30274) BD*( 2) C 1 - C 5 ( 48.58%) 0.6970* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0006 0.0053 -0.0016 -0.0003 -0.7894 0.0198 -0.1134 0.0026 0.6026 -0.0083 -0.0003 -0.0003 -0.0029 -0.0128 0.0142 ( 51.42%) -0.7171* C 5 s( 2.30%)p42.41( 97.65%)d 0.02( 0.05%) -0.0011 -0.1509 -0.0155 -0.0019 -0.7823 0.0340 -0.2124 0.0069 0.5640 -0.0090 -0.0072 0.0000 0.0115 0.0119 -0.0139 98. (0.01443) BD*( 1) C 2 - H 4 ( 38.63%) 0.6215* C 2 s( 28.76%)p 2.48( 71.18%)d 0.00( 0.06%) 0.0004 -0.5361 -0.0148 0.0012 0.4112 -0.0025 -0.3986 0.0059 0.6194 -0.0107 0.0084 -0.0150 0.0141 0.0009 -0.0078 ( 61.37%) -0.7834* H 4 s(100.00%) -1.0000 -0.0015 99. (0.01191) BD*( 1) C 2 - C 10 ( 49.67%) 0.7048* C 2 s( 36.03%)p 1.77( 63.93%)d 0.00( 0.04%) -0.0001 0.6002 -0.0116 -0.0003 0.4482 0.0070 0.4329 0.0326 0.4999 0.0032 0.0104 0.0136 0.0085 0.0022 0.0003 ( 50.33%) -0.7095* C 10 s( 36.59%)p 1.73( 63.37%)d 0.00( 0.04%) 0.0002 0.6046 -0.0194 0.0029 -0.5355 -0.0370 -0.4024 -0.0003 -0.4281 -0.0203 0.0135 0.0137 0.0079 0.0026 -0.0019 100. (0.30289) BD*( 2) C 2 - C 10 ( 48.58%) 0.6970* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0006 0.0055 -0.0016 -0.0003 -0.7895 0.0198 0.1141 -0.0027 0.6023 -0.0083 0.0004 -0.0003 0.0029 -0.0128 0.0142 ( 51.42%) -0.7170* C 10 s( 2.31%)p42.28( 97.64%)d 0.02( 0.05%) -0.0011 -0.1512 -0.0155 -0.0019 -0.7825 0.0340 0.2131 -0.0069 0.5634 -0.0090 0.0072 0.0000 -0.0115 0.0120 -0.0138 101. (0.00656) BD*( 1) C 5 - H 7 ( 38.47%) 0.6202* C 5 s( 29.57%)p 2.38( 70.37%)d 0.00( 0.06%) -0.0001 0.5437 0.0009 -0.0016 0.0580 0.0028 -0.8322 -0.0037 -0.0873 0.0129 -0.0008 0.0016 0.0047 -0.0217 -0.0117 ( 61.53%) -0.7844* H 7 s(100.00%) 1.0000 0.0009 102. (0.01335) BD*( 1) C 5 - H 16 ( 38.71%) 0.6222* C 5 s( 31.44%)p 2.18( 68.50%)d 0.00( 0.07%) 0.0001 -0.5606 -0.0117 0.0007 -0.3094 0.0074 -0.3147 0.0246 -0.6994 -0.0177 -0.0030 -0.0101 -0.0135 0.0033 -0.0187 ( 61.29%) -0.7829* H 16 s(100.00%) -1.0000 -0.0019 103. (0.00979) BD*( 1) C 6 - H 8 ( 38.61%) 0.6214* C 6 s( 30.39%)p 2.29( 69.55%)d 0.00( 0.06%) -0.0002 0.5512 0.0102 -0.0009 0.3471 0.0131 -0.4249 -0.0114 0.6277 -0.0115 -0.0103 0.0165 -0.0137 -0.0003 0.0077 ( 61.39%) -0.7835* H 8 s(100.00%) 1.0000 0.0012 104. (0.00980) BD*( 1) C 6 - H 9 ( 38.34%) 0.6192* C 6 s( 30.79%)p 2.25( 69.14%)d 0.00( 0.06%) -0.0002 0.5548 0.0096 -0.0009 -0.1337 0.0155 -0.4252 -0.0108 -0.7017 -0.0008 0.0003 0.0028 0.0170 -0.0059 0.0169 ( 61.66%) -0.7852* H 9 s(100.00%) 1.0000 0.0012 105. (0.00467) BD*( 1) C 6 - C 11 ( 50.00%) 0.7071* C 6 s( 37.48%)p 1.67( 62.48%)d 0.00( 0.04%) 0.0001 0.6116 -0.0261 0.0023 -0.0183 0.0093 0.7890 0.0420 0.0082 -0.0030 0.0002 0.0012 0.0002 -0.0186 -0.0086 ( 50.00%) -0.7071* C 11 s( 37.48%)p 1.67( 62.48%)d 0.00( 0.04%) 0.0001 0.6116 -0.0261 0.0023 -0.0189 0.0093 -0.7890 -0.0420 0.0070 -0.0030 -0.0002 0.0012 -0.0001 -0.0186 -0.0086 106. (0.29647) BD*( 2) C 6 - C 11 ( 50.00%) 0.7071* C 6 s( 1.34%)p73.63( 98.62%)d 0.03( 0.05%) -0.0007 -0.1132 -0.0242 -0.0010 0.9270 -0.0354 0.1128 -0.0070 -0.3356 0.0140 0.0198 0.0028 -0.0072 0.0010 0.0009 ( 50.00%) -0.7071* C 11 s( 1.34%)p73.69( 98.62%)d 0.03( 0.05%) -0.0007 -0.1131 -0.0242 -0.0010 0.9269 -0.0354 -0.1129 0.0070 -0.3357 0.0140 -0.0198 0.0027 0.0072 0.0010 0.0009 107. (0.00655) BD*( 1) C 10 - H 12 ( 38.46%) 0.6202* C 10 s( 29.57%)p 2.38( 70.37%)d 0.00( 0.06%) 0.0001 -0.5437 -0.0009 0.0016 -0.0581 -0.0028 -0.8321 -0.0037 0.0880 -0.0129 -0.0008 -0.0015 0.0047 0.0217 0.0117 ( 61.54%) -0.7844* H 12 s(100.00%) -1.0000 -0.0009 108. (0.01335) BD*( 1) C 10 - H 15 ( 38.71%) 0.6222* C 10 s( 31.44%)p 2.18( 68.49%)d 0.00( 0.07%) 0.0001 -0.5606 -0.0117 0.0007 -0.3089 0.0074 0.3142 -0.0246 -0.6999 -0.0176 0.0030 -0.0101 0.0135 0.0032 -0.0187 ( 61.29%) -0.7829* H 15 s(100.00%) -1.0000 -0.0019 109. (0.00981) BD*( 1) C 11 - H 13 ( 38.34%) 0.6192* C 11 s( 30.80%)p 2.24( 69.14%)d 0.00( 0.06%) 0.0002 -0.5549 -0.0096 0.0009 0.1333 -0.0155 -0.4264 -0.0107 0.7011 0.0008 0.0003 -0.0028 0.0170 0.0060 -0.0168 ( 61.66%) -0.7852* H 13 s(100.00%) -1.0000 -0.0012 110. (0.00979) BD*( 1) C 11 - H 14 ( 38.61%) 0.6214* C 11 s( 30.39%)p 2.29( 69.55%)d 0.00( 0.06%) 0.0002 -0.5512 -0.0102 0.0009 -0.3474 -0.0131 -0.4237 -0.0114 -0.6284 0.0115 -0.0103 -0.0166 -0.0137 0.0003 -0.0077 ( 61.39%) -0.7835* H 14 s(100.00%) -1.0000 -0.0012 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 90.0 88.1 96.6 6.9 88.1 263.4 6.9 3. BD ( 1) C 1 - C 5 55.0 320.4 52.3 314.4 5.6 122.7 144.9 4.4 4. BD ( 2) C 1 - C 5 55.0 320.4 52.6 188.2 95.1 125.6 15.4 92.8 6. BD ( 1) C 2 - C 10 55.0 39.6 52.3 45.6 5.6 122.6 215.1 4.4 7. BD ( 2) C 2 - C 10 55.0 39.6 52.6 171.8 95.1 125.5 344.6 92.9 8. BD ( 1) C 5 - H 7 96.0 273.8 95.1 274.2 1.0 -- -- -- 9. BD ( 1) C 5 - H 16 26.5 50.5 30.3 43.9 4.9 -- -- -- 10. BD ( 1) C 6 - H 8 43.4 313.6 42.6 309.5 2.9 -- -- -- 11. BD ( 1) C 6 - H 9 149.4 258.7 147.3 254.8 3.0 -- -- -- 13. BD ( 2) C 6 - C 11 90.0 90.0 70.3 186.8 96.4 70.3 173.2 96.4 14. BD ( 1) C 10 - H 12 96.1 86.2 95.1 85.8 1.0 -- -- -- 15. BD ( 1) C 10 - H 15 26.5 309.5 30.2 316.1 4.9 -- -- -- 16. BD ( 1) C 11 - H 13 149.3 101.2 147.2 105.1 3.0 -- -- -- 17. BD ( 1) C 11 - H 14 43.3 46.3 42.5 50.4 2.9 -- -- -- 97. BD*( 2) C 1 - C 5 55.0 320.4 52.6 188.2 95.1 125.6 15.4 92.8 100. BD*( 2) C 2 - C 10 55.0 39.6 52.6 171.8 95.1 125.5 344.6 92.9 106. BD*( 2) C 6 - C 11 90.0 90.0 70.3 186.8 96.4 70.3 173.2 96.4 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 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 / 46. RY*( 1) C 5 1.11 1.84 0.041 1. BD ( 1) C 1 - C 2 / 47. RY*( 2) C 5 0.70 1.33 0.027 1. BD ( 1) C 1 - C 2 / 69. RY*( 1) C 10 1.11 1.84 0.041 1. BD ( 1) C 1 - C 2 / 70. RY*( 2) C 10 0.69 1.33 0.027 1. BD ( 1) C 1 - C 2 / 95. BD*( 1) C 1 - H 3 0.96 1.18 0.030 1. BD ( 1) C 1 - C 2 / 96. BD*( 1) C 1 - C 5 2.87 1.29 0.054 1. BD ( 1) C 1 - C 2 / 98. BD*( 1) C 2 - H 4 0.96 1.18 0.030 1. BD ( 1) C 1 - C 2 / 99. BD*( 1) C 2 - C 10 2.86 1.29 0.054 1. BD ( 1) C 1 - C 2 /101. BD*( 1) C 5 - H 7 2.08 1.17 0.044 1. BD ( 1) C 1 - C 2 /107. BD*( 1) C 10 - H 12 2.08 1.17 0.044 2. BD ( 1) C 1 - H 3 / 34. RY*( 1) C 2 1.11 1.68 0.039 2. BD ( 1) C 1 - H 3 / 46. RY*( 1) C 5 0.94 1.67 0.035 2. BD ( 1) C 1 - H 3 / 94. BD*( 1) C 1 - C 2 0.75 1.11 0.026 2. BD ( 1) C 1 - H 3 / 96. BD*( 1) C 1 - C 5 1.06 1.12 0.031 2. BD ( 1) C 1 - H 3 / 99. BD*( 1) C 2 - C 10 3.86 1.12 0.059 2. BD ( 1) C 1 - H 3 /102. BD*( 1) C 5 - H 16 3.82 1.00 0.055 3. BD ( 1) C 1 - C 5 / 34. RY*( 1) C 2 1.28 1.87 0.044 3. BD ( 1) C 1 - C 5 / 35. RY*( 2) C 2 0.99 1.43 0.034 3. BD ( 1) C 1 - C 5 / 94. BD*( 1) C 1 - C 2 3.21 1.30 0.058 3. BD ( 1) C 1 - C 5 / 95. BD*( 1) C 1 - H 3 1.42 1.20 0.037 3. BD ( 1) C 1 - C 5 / 98. BD*( 1) C 2 - H 4 2.02 1.20 0.044 3. BD ( 1) C 1 - C 5 /101. BD*( 1) C 5 - H 7 1.16 1.20 0.033 3. BD ( 1) C 1 - C 5 /102. BD*( 1) C 5 - H 16 0.89 1.20 0.029 4. BD ( 2) C 1 - C 5 / 36. RY*( 3) C 2 1.36 1.07 0.037 4. BD ( 2) C 1 - C 5 / 97. BD*( 2) C 1 - C 5 0.56 0.29 0.011 4. BD ( 2) C 1 - C 5 /100. BD*( 2) C 2 - C 10 19.44 0.29 0.067 5. BD ( 1) C 2 - H 4 / 24. RY*( 1) C 1 1.11 1.68 0.039 5. BD ( 1) C 2 - H 4 / 69. RY*( 1) C 10 0.94 1.67 0.035 5. BD ( 1) C 2 - H 4 / 94. BD*( 1) C 1 - C 2 0.74 1.11 0.026 5. BD ( 1) C 2 - H 4 / 96. BD*( 1) C 1 - C 5 3.86 1.12 0.059 5. BD ( 1) C 2 - H 4 / 99. BD*( 1) C 2 - C 10 1.05 1.12 0.031 5. BD ( 1) C 2 - H 4 /108. BD*( 1) C 10 - H 15 3.82 1.00 0.055 6. BD ( 1) C 2 - C 10 / 24. RY*( 1) C 1 1.28 1.87 0.044 6. BD ( 1) C 2 - C 10 / 25. RY*( 2) C 1 0.99 1.43 0.034 6. BD ( 1) C 2 - C 10 / 94. BD*( 1) C 1 - C 2 3.21 1.30 0.058 6. BD ( 1) C 2 - C 10 / 95. BD*( 1) C 1 - H 3 2.02 1.20 0.044 6. BD ( 1) C 2 - C 10 / 98. BD*( 1) C 2 - H 4 1.41 1.20 0.037 6. BD ( 1) C 2 - C 10 /100. BD*( 2) C 2 - C 10 0.50 0.75 0.019 6. BD ( 1) C 2 - C 10 /107. BD*( 1) C 10 - H 12 1.16 1.20 0.033 6. BD ( 1) C 2 - C 10 /108. BD*( 1) C 10 - H 15 0.89 1.20 0.029 7. BD ( 2) C 2 - C 10 / 26. RY*( 3) C 1 1.36 1.07 0.037 7. BD ( 2) C 2 - C 10 / 97. BD*( 2) C 1 - C 5 19.43 0.29 0.067 7. BD ( 2) C 2 - C 10 /100. BD*( 2) C 2 - C 10 0.56 0.29 0.011 8. BD ( 1) C 5 - H 7 / 24. RY*( 1) C 1 1.35 1.69 0.043 8. BD ( 1) C 5 - H 7 / 94. BD*( 1) C 1 - C 2 4.40 1.12 0.063 8. BD ( 1) C 5 - H 7 / 96. BD*( 1) C 1 - C 5 1.18 1.13 0.033 8. BD ( 1) C 5 - H 7 / 97. BD*( 2) C 1 - C 5 0.50 0.57 0.016 9. BD ( 1) C 5 - H 16 / 25. RY*( 2) C 1 1.93 1.26 0.044 9. BD ( 1) C 5 - H 16 / 95. BD*( 1) C 1 - H 3 3.77 1.03 0.056 9. BD ( 1) C 5 - H 16 / 96. BD*( 1) C 1 - C 5 1.19 1.14 0.033 14. BD ( 1) C 10 - H 12 / 34. RY*( 1) C 2 1.35 1.69 0.043 14. BD ( 1) C 10 - H 12 / 94. BD*( 1) C 1 - C 2 4.40 1.12 0.063 14. BD ( 1) C 10 - H 12 / 99. BD*( 1) C 2 - C 10 1.18 1.13 0.033 14. BD ( 1) C 10 - H 12 /100. BD*( 2) C 2 - C 10 0.50 0.57 0.016 15. BD ( 1) C 10 - H 15 / 35. RY*( 2) C 2 1.93 1.26 0.044 15. BD ( 1) C 10 - H 15 / 98. BD*( 1) C 2 - H 4 3.77 1.03 0.056 15. BD ( 1) C 10 - H 15 / 99. BD*( 1) C 2 - C 10 1.19 1.14 0.033 18. CR ( 1) C 1 / 35. RY*( 2) C 2 1.30 10.76 0.106 18. CR ( 1) C 1 / 36. RY*( 3) C 2 0.62 10.85 0.073 18. CR ( 1) C 1 / 47. RY*( 2) C 5 2.55 10.68 0.147 18. CR ( 1) C 1 / 96. BD*( 1) C 1 - C 5 0.52 10.64 0.066 18. CR ( 1) C 1 / 98. BD*( 1) C 2 - H 4 0.56 10.53 0.069 18. CR ( 1) C 1 / 99. BD*( 1) C 2 - C 10 0.81 10.64 0.083 18. CR ( 1) C 1 /101. BD*( 1) C 5 - H 7 0.60 10.53 0.071 18. CR ( 1) C 1 /102. BD*( 1) C 5 - H 16 0.67 10.52 0.075 19. CR ( 1) C 2 / 25. RY*( 2) C 1 1.30 10.76 0.106 19. CR ( 1) C 2 / 26. RY*( 3) C 1 0.62 10.85 0.073 19. CR ( 1) C 2 / 70. RY*( 2) C 10 2.55 10.68 0.147 19. CR ( 1) C 2 / 95. BD*( 1) C 1 - H 3 0.56 10.53 0.069 19. CR ( 1) C 2 / 96. BD*( 1) C 1 - C 5 0.81 10.64 0.083 19. CR ( 1) C 2 / 99. BD*( 1) C 2 - C 10 0.52 10.64 0.066 19. CR ( 1) C 2 /107. BD*( 1) C 10 - H 12 0.60 10.53 0.071 19. CR ( 1) C 2 /108. BD*( 1) C 10 - H 15 0.67 10.52 0.075 20. CR ( 1) C 5 / 24. RY*( 1) C 1 0.61 11.22 0.074 20. CR ( 1) C 5 / 25. RY*( 2) C 1 1.78 10.78 0.124 20. CR ( 1) C 5 / 93. RY*( 1) H 16 0.51 10.73 0.066 20. CR ( 1) C 5 / 94. BD*( 1) C 1 - C 2 0.92 10.65 0.089 20. CR ( 1) C 5 / 95. BD*( 1) C 1 - H 3 0.72 10.55 0.078 20. CR ( 1) C 5 / 96. BD*( 1) C 1 - C 5 0.75 10.66 0.080 20. CR ( 1) C 5 / 97. BD*( 2) C 1 - C 5 0.60 10.10 0.075 22. CR ( 1) C 10 / 34. RY*( 1) C 2 0.61 11.22 0.074 22. CR ( 1) C 10 / 35. RY*( 2) C 2 1.77 10.78 0.124 22. CR ( 1) C 10 / 92. RY*( 1) H 15 0.51 10.73 0.066 22. CR ( 1) C 10 / 94. BD*( 1) C 1 - C 2 0.92 10.65 0.089 22. CR ( 1) C 10 / 98. BD*( 1) C 2 - H 4 0.71 10.55 0.078 22. CR ( 1) C 10 / 99. BD*( 1) C 2 - C 10 0.75 10.66 0.080 22. CR ( 1) C 10 /100. BD*( 2) C 2 - C 10 0.60 10.10 0.075 97. BD*( 2) C 1 - C 5 / 26. RY*( 3) C 1 1.12 0.78 0.068 97. BD*( 2) C 1 - C 5 / 27. RY*( 4) C 1 0.54 1.75 0.071 97. BD*( 2) C 1 - C 5 / 48. RY*( 3) C 5 0.51 1.14 0.055 97. BD*( 2) C 1 - C 5 / 49. RY*( 4) C 5 0.85 1.57 0.083 97. BD*( 2) C 1 - C 5 /102. BD*( 1) C 5 - H 16 0.98 0.45 0.047 100. BD*( 2) C 2 - C 10 / 36. RY*( 3) C 2 1.12 0.78 0.068 100. BD*( 2) C 2 - C 10 / 37. RY*( 4) C 2 0.54 1.75 0.071 100. BD*( 2) C 2 - C 10 / 71. RY*( 3) C 10 0.51 1.14 0.055 100. BD*( 2) C 2 - C 10 / 72. RY*( 4) C 10 0.85 1.57 0.083 100. BD*( 2) C 2 - C 10 /108. BD*( 1) C 10 - H 15 0.98 0.45 0.047 from unit 1 to unit 2 1. BD ( 1) C 1 - C 2 / 56. RY*( 1) C 6 0.06 1.74 0.009 1. BD ( 1) C 1 - C 2 / 79. RY*( 1) C 11 0.06 1.74 0.009 3. BD ( 1) C 1 - C 5 / 56. RY*( 1) C 6 0.22 1.77 0.018 3. BD ( 1) C 1 - C 5 / 57. RY*( 2) C 6 0.08 1.33 0.009 3. BD ( 1) C 1 - C 5 / 58. RY*( 3) C 6 0.32 1.97 0.022 3. BD ( 1) C 1 - C 5 / 68. RY*( 1) H 9 0.05 1.33 0.007 3. BD ( 1) C 1 - C 5 /106. BD*( 2) C 6 - C 11 0.89 0.74 0.025 4. BD ( 2) C 1 - C 5 / 58. RY*( 3) C 6 1.22 1.52 0.042 4. BD ( 2) C 1 - C 5 /104. BD*( 1) C 6 - H 9 0.07 0.75 0.007 4. BD ( 2) C 1 - C 5 /106. BD*( 2) C 6 - C 11 18.50 0.28 0.065 6. BD ( 1) C 2 - C 10 / 79. RY*( 1) C 11 0.22 1.77 0.018 6. BD ( 1) C 2 - C 10 / 80. RY*( 2) C 11 0.08 1.33 0.009 6. BD ( 1) C 2 - C 10 / 81. RY*( 3) C 11 0.32 1.97 0.022 6. BD ( 1) C 2 - C 10 / 90. RY*( 1) H 13 0.05 1.33 0.007 6. BD ( 1) C 2 - C 10 /106. BD*( 2) C 6 - C 11 0.89 0.74 0.025 7. BD ( 2) C 2 - C 10 / 81. RY*( 3) C 11 1.22 1.52 0.042 7. BD ( 2) C 2 - C 10 /106. BD*( 2) C 6 - C 11 18.50 0.28 0.065 7. BD ( 2) C 2 - C 10 /109. BD*( 1) C 11 - H 13 0.07 0.75 0.007 8. BD ( 1) C 5 - H 7 / 57. RY*( 2) C 6 0.09 1.14 0.009 8. BD ( 1) C 5 - H 7 / 58. RY*( 3) C 6 0.18 1.79 0.016 8. BD ( 1) C 5 - H 7 /105. BD*( 1) C 6 - C 11 0.12 1.12 0.010 8. BD ( 1) C 5 - H 7 /106. BD*( 2) C 6 - C 11 1.02 0.56 0.023 9. BD ( 1) C 5 - H 16 / 56. RY*( 1) C 6 0.07 1.59 0.010 9. BD ( 1) C 5 - H 16 / 58. RY*( 3) C 6 0.73 1.80 0.032 9. BD ( 1) C 5 - H 16 / 60. RY*( 5) C 6 0.05 2.27 0.010 9. BD ( 1) C 5 - H 16 /106. BD*( 2) C 6 - C 11 3.73 0.56 0.044 14. BD ( 1) C 10 - H 12 / 80. RY*( 2) C 11 0.09 1.14 0.009 14. BD ( 1) C 10 - H 12 / 81. RY*( 3) C 11 0.18 1.79 0.016 14. BD ( 1) C 10 - H 12 /105. BD*( 1) C 6 - C 11 0.12 1.12 0.010 14. BD ( 1) C 10 - H 12 /106. BD*( 2) C 6 - C 11 1.02 0.56 0.023 15. BD ( 1) C 10 - H 15 / 79. RY*( 1) C 11 0.07 1.59 0.010 15. BD ( 1) C 10 - H 15 / 81. RY*( 3) C 11 0.73 1.80 0.033 15. BD ( 1) C 10 - H 15 / 83. RY*( 5) C 11 0.05 2.27 0.010 15. BD ( 1) C 10 - H 15 /106. BD*( 2) C 6 - C 11 3.73 0.56 0.044 20. CR ( 1) C 5 /106. BD*( 2) C 6 - C 11 0.50 10.09 0.069 22. CR ( 1) C 10 /106. BD*( 2) C 6 - C 11 0.50 10.09 0.069 97. BD*( 2) C 1 - C 5 / 58. RY*( 3) C 6 0.11 1.23 0.027 97. BD*( 2) C 1 - C 5 /103. BD*( 1) C 6 - H 8 0.16 0.45 0.019 97. BD*( 2) C 1 - C 5 /104. BD*( 1) C 6 - H 9 0.06 0.46 0.012 100. BD*( 2) C 2 - C 10 / 81. RY*( 3) C 11 0.11 1.23 0.027 100. BD*( 2) C 2 - C 10 /109. BD*( 1) C 11 - H 13 0.06 0.46 0.012 100. BD*( 2) C 2 - C 10 /110. BD*( 1) C 11 - H 14 0.16 0.45 0.019 from unit 2 to unit 1 10. BD ( 1) C 6 - H 8 / 26. RY*( 3) C 1 0.10 1.34 0.010 10. BD ( 1) C 6 - H 8 / 46. RY*( 1) C 5 0.05 1.68 0.008 10. BD ( 1) C 6 - H 8 / 47. RY*( 2) C 5 0.18 1.17 0.013 10. BD ( 1) C 6 - H 8 / 48. RY*( 3) C 5 0.47 1.70 0.025 10. BD ( 1) C 6 - H 8 / 93. RY*( 1) H 16 0.05 1.20 0.007 10. BD ( 1) C 6 - H 8 / 96. BD*( 1) C 1 - C 5 0.17 1.13 0.012 10. BD ( 1) C 6 - H 8 / 97. BD*( 2) C 1 - C 5 2.92 0.56 0.039 11. BD ( 1) C 6 - H 9 / 26. RY*( 3) C 1 0.08 1.34 0.009 11. BD ( 1) C 6 - H 9 / 48. RY*( 3) C 5 0.51 1.70 0.026 11. BD ( 1) C 6 - H 9 / 97. BD*( 2) C 1 - C 5 1.94 0.56 0.032 12. BD ( 1) C 6 - C 11 / 26. RY*( 3) C 1 0.09 1.54 0.010 12. BD ( 1) C 6 - C 11 / 36. RY*( 3) C 2 0.09 1.54 0.010 12. BD ( 1) C 6 - C 11 / 46. RY*( 1) C 5 0.15 1.87 0.015 12. BD ( 1) C 6 - C 11 / 69. RY*( 1) C 10 0.15 1.87 0.015 12. BD ( 1) C 6 - C 11 / 97. BD*( 2) C 1 - C 5 0.58 0.76 0.020 12. BD ( 1) C 6 - C 11 /100. BD*( 2) C 2 - C 10 0.58 0.76 0.020 13. BD ( 2) C 6 - C 11 / 47. RY*( 2) C 5 0.16 0.90 0.011 13. BD ( 2) C 6 - C 11 / 48. RY*( 3) C 5 0.68 1.42 0.030 13. BD ( 2) C 6 - C 11 / 51. RY*( 6) C 5 0.11 1.87 0.014 13. BD ( 2) C 6 - C 11 / 70. RY*( 2) C 10 0.16 0.90 0.012 13. BD ( 2) C 6 - C 11 / 71. RY*( 3) C 10 0.68 1.42 0.030 13. BD ( 2) C 6 - C 11 / 74. RY*( 6) C 10 0.11 1.86 0.014 13. BD ( 2) C 6 - C 11 / 97. BD*( 2) C 1 - C 5 12.29 0.29 0.053 13. BD ( 2) C 6 - C 11 /100. BD*( 2) C 2 - C 10 12.30 0.29 0.053 13. BD ( 2) C 6 - C 11 /102. BD*( 1) C 5 - H 16 0.19 0.73 0.011 13. BD ( 2) C 6 - C 11 /108. BD*( 1) C 10 - H 15 0.19 0.73 0.011 16. BD ( 1) C 11 - H 13 / 36. RY*( 3) C 2 0.08 1.34 0.009 16. BD ( 1) C 11 - H 13 / 71. RY*( 3) C 10 0.51 1.70 0.026 16. BD ( 1) C 11 - H 13 /100. BD*( 2) C 2 - C 10 1.96 0.56 0.032 17. BD ( 1) C 11 - H 14 / 36. RY*( 3) C 2 0.10 1.34 0.010 17. BD ( 1) C 11 - H 14 / 69. RY*( 1) C 10 0.05 1.68 0.008 17. BD ( 1) C 11 - H 14 / 70. RY*( 2) C 10 0.18 1.18 0.013 17. BD ( 1) C 11 - H 14 / 71. RY*( 3) C 10 0.47 1.70 0.025 17. BD ( 1) C 11 - H 14 / 92. RY*( 1) H 15 0.05 1.20 0.007 17. BD ( 1) C 11 - H 14 / 99. BD*( 1) C 2 - C 10 0.17 1.13 0.012 17. BD ( 1) C 11 - H 14 /100. BD*( 2) C 2 - C 10 2.92 0.56 0.039 21. CR ( 1) C 6 / 97. BD*( 2) C 1 - C 5 0.47 10.09 0.066 23. CR ( 1) C 11 /100. BD*( 2) C 2 - C 10 0.47 10.09 0.066 106. BD*( 2) C 6 - C 11 / 48. RY*( 3) C 5 0.13 1.14 0.028 106. BD*( 2) C 6 - C 11 / 71. RY*( 3) C 10 0.13 1.14 0.028 106. BD*( 2) C 6 - C 11 /102. BD*( 1) C 5 - H 16 0.08 0.45 0.014 106. BD*( 2) C 6 - C 11 /108. BD*( 1) C 10 - H 15 0.08 0.45 0.013 within unit 2 10. BD ( 1) C 6 - H 8 / 79. RY*( 1) C 11 1.35 1.59 0.041 10. BD ( 1) C 6 - H 8 /105. BD*( 1) C 6 - C 11 0.91 1.12 0.029 10. BD ( 1) C 6 - H 8 /106. BD*( 2) C 6 - C 11 0.60 0.56 0.018 10. BD ( 1) C 6 - H 8 /109. BD*( 1) C 11 - H 13 3.41 1.02 0.053 11. BD ( 1) C 6 - H 9 / 79. RY*( 1) C 11 1.13 1.58 0.038 11. BD ( 1) C 6 - H 9 / 80. RY*( 2) C 11 0.78 1.14 0.027 11. BD ( 1) C 6 - H 9 /105. BD*( 1) C 6 - C 11 1.01 1.12 0.030 11. BD ( 1) C 6 - H 9 /106. BD*( 2) C 6 - C 11 0.53 0.55 0.016 11. BD ( 1) C 6 - H 9 /110. BD*( 1) C 11 - H 14 3.46 1.01 0.053 12. BD ( 1) C 6 - C 11 /103. BD*( 1) C 6 - H 8 1.00 1.21 0.031 12. BD ( 1) C 6 - C 11 /104. BD*( 1) C 6 - H 9 1.03 1.22 0.032 12. BD ( 1) C 6 - C 11 /109. BD*( 1) C 11 - H 13 1.03 1.22 0.032 12. BD ( 1) C 6 - C 11 /110. BD*( 1) C 11 - H 14 1.00 1.21 0.031 16. BD ( 1) C 11 - H 13 / 56. RY*( 1) C 6 1.13 1.58 0.038 16. BD ( 1) C 11 - H 13 / 57. RY*( 2) C 6 0.78 1.14 0.027 16. BD ( 1) C 11 - H 13 /103. BD*( 1) C 6 - H 8 3.46 1.01 0.053 16. BD ( 1) C 11 - H 13 /105. BD*( 1) C 6 - C 11 1.01 1.12 0.030 16. BD ( 1) C 11 - H 13 /106. BD*( 2) C 6 - C 11 0.53 0.55 0.016 17. BD ( 1) C 11 - H 14 / 56. RY*( 1) C 6 1.35 1.59 0.041 17. BD ( 1) C 11 - H 14 /104. BD*( 1) C 6 - H 9 3.41 1.02 0.053 17. BD ( 1) C 11 - H 14 /105. BD*( 1) C 6 - C 11 0.91 1.12 0.029 17. BD ( 1) C 11 - H 14 /106. BD*( 2) C 6 - C 11 0.60 0.56 0.018 21. CR ( 1) C 6 / 80. RY*( 2) C 11 2.94 10.67 0.158 21. CR ( 1) C 6 /105. BD*( 1) C 6 - C 11 0.68 10.65 0.076 21. CR ( 1) C 6 /106. BD*( 2) C 6 - C 11 1.09 10.09 0.101 21. CR ( 1) C 6 /109. BD*( 1) C 11 - H 13 0.63 10.56 0.073 21. CR ( 1) C 6 /110. BD*( 1) C 11 - H 14 0.63 10.54 0.073 23. CR ( 1) C 11 / 57. RY*( 2) C 6 2.94 10.67 0.158 23. CR ( 1) C 11 /103. BD*( 1) C 6 - H 8 0.63 10.54 0.073 23. CR ( 1) C 11 /104. BD*( 1) C 6 - H 9 0.62 10.56 0.073 23. CR ( 1) C 11 /105. BD*( 1) C 6 - C 11 0.68 10.65 0.076 23. CR ( 1) C 11 /106. BD*( 2) C 6 - C 11 1.09 10.09 0.101 106. BD*( 2) C 6 - C 11 / 59. RY*( 4) C 6 1.19 1.32 0.092 106. BD*( 2) C 6 - C 11 / 82. RY*( 4) C 11 1.19 1.32 0.092 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H6) 1. BD ( 1) C 1 - C 2 1.97987 -0.66677 96(g),99(g),101(v),107(v) 46(v),69(v),95(g),98(g) 47(v),70(v),56(r),79(r) 2. BD ( 1) C 1 - H 3 1.97783 -0.50162 99(v),102(v),34(v),96(g) 46(v),94(g) 3. BD ( 1) C 1 - C 5 1.98692 -0.69474 94(g),98(v),95(g),34(v) 101(g),106(r),35(v),102(g) 97(g),58(r),56(r),57(r) 68(r) 4. BD ( 2) C 1 - C 5 1.70505 -0.23699 100(v),106(r),36(v),58(r) 104(r) 5. BD ( 1) C 2 - H 4 1.97784 -0.50160 96(v),108(v),24(v),99(g) 69(v),94(g) 6. BD ( 1) C 2 - C 10 1.98693 -0.69456 94(g),95(v),98(g),24(v) 107(g),106(r),25(v),108(g) 100(g),81(r),79(r),80(r) 90(r) 7. BD ( 2) C 2 - C 10 1.70506 -0.23694 97(v),106(r),26(v),81(r) 109(r) 8. BD ( 1) C 5 - H 7 1.98817 -0.51384 94(v),24(v),106(r),96(g) 97(g),58(r),105(r),57(r) 9. BD ( 1) C 5 - H 16 1.97566 -0.51730 106(r),95(v),25(v),96(g) 58(r),56(r),60(r) 14. BD ( 1) C 10 - H 12 1.98818 -0.51381 94(v),34(v),106(r),99(g) 100(g),81(r),105(r),80(r) 15. BD ( 1) C 10 - H 15 1.97566 -0.51729 106(r),98(v),35(v),99(g) 81(r),79(r),83(r) 18. CR ( 1) C 1 1.99903 -10.01701 47(v),35(v),99(v),102(v) 36(v),101(v),98(v),96(g) 19. CR ( 1) C 2 1.99903 -10.01706 70(v),25(v),96(v),108(v) 26(v),107(v),95(v),99(g) 20. CR ( 1) C 5 1.99918 -10.04446 25(v),94(v),96(g),95(v) 97(g),24(v),106(r),93(v) 22. CR ( 1) C 10 1.99918 -10.04453 35(v),94(v),99(g),98(v) 100(g),34(v),106(r),92(v) 24. RY*( 1) C 1 0.00490 1.17395 25. RY*( 2) C 1 0.00310 0.73847 26. RY*( 3) C 1 0.00100 0.83268 27. RY*( 4) C 1 0.00075 1.80555 28. RY*( 5) C 1 0.00021 1.26837 29. RY*( 6) C 1 0.00011 2.38610 30. RY*( 7) C 1 0.00005 3.82196 31. RY*( 8) C 1 0.00001 2.05902 32. RY*( 9) C 1 0.00001 2.35178 33. RY*( 10) C 1 0.00001 2.15087 34. RY*( 1) C 2 0.00490 1.17379 35. RY*( 2) C 2 0.00310 0.73852 36. RY*( 3) C 2 0.00100 0.83261 37. RY*( 4) C 2 0.00075 1.80552 38. RY*( 5) C 2 0.00021 1.26807 39. RY*( 6) C 2 0.00011 2.38543 40. RY*( 7) C 2 0.00005 3.82229 41. RY*( 8) C 2 0.00001 2.05885 42. RY*( 9) C 2 0.00001 2.35166 43. RY*( 10) C 2 0.00001 2.15120 44. RY*( 1) H 3 0.00107 0.58633 45. RY*( 1) H 4 0.00107 0.58637 46. RY*( 1) C 5 0.00353 1.16918 47. RY*( 2) C 5 0.00161 0.66376 48. RY*( 3) C 5 0.00116 1.18918 49. RY*( 4) C 5 0.00069 1.61812 50. RY*( 5) C 5 0.00009 1.96979 51. RY*( 6) C 5 0.00007 1.63183 52. RY*( 7) C 5 0.00003 2.30230 53. RY*( 8) C 5 0.00000 1.68151 54. RY*( 9) C 5 0.00001 1.94081 55. RY*( 10) C 5 0.00000 4.11854 66. RY*( 1) H 7 0.00071 0.60947 69. RY*( 1) C 10 0.00353 1.16908 70. RY*( 2) C 10 0.00161 0.66447 71. RY*( 3) C 10 0.00116 1.18925 72. RY*( 4) C 10 0.00069 1.61766 73. RY*( 5) C 10 0.00009 1.96927 74. RY*( 6) C 10 0.00007 1.63122 75. RY*( 7) C 10 0.00003 2.30191 76. RY*( 8) C 10 0.00000 1.68158 77. RY*( 9) C 10 0.00001 1.94117 78. RY*( 10) C 10 0.00000 4.11897 89. RY*( 1) H 12 0.00071 0.60951 92. RY*( 1) H 15 0.00096 0.68868 93. RY*( 1) H 16 0.00096 0.68876 94. BD*( 1) C 1 - C 2 0.01899 0.60388 95. BD*( 1) C 1 - H 3 0.01444 0.50901 96. BD*( 1) C 1 - C 5 0.01192 0.61994 97. BD*( 2) C 1 - C 5 0.30274 0.05257 100(v),106(r),26(g),102(g) 49(g),27(g),48(g),103(r) 58(r),104(r) 98. BD*( 1) C 2 - H 4 0.01443 0.50904 99. BD*( 1) C 2 - C 10 0.01191 0.61956 100. BD*( 2) C 2 - C 10 0.30289 0.05247 97(v),106(r),36(g),108(g) 72(g),37(g),71(g),110(r) 81(r),109(r) 101. BD*( 1) C 5 - H 7 0.00656 0.50805 102. BD*( 1) C 5 - H 16 0.01335 0.50094 107. BD*( 1) C 10 - H 12 0.00655 0.50798 108. BD*( 1) C 10 - H 15 0.01335 0.50097 ------------------------------- Total Lewis 29.24359 ( 97.4759%) Valence non-Lewis 0.71712 ( 2.3903%) Rydberg non-Lewis 0.04013 ( 0.1338%) ------------------------------- Total unit 1 30.00084 (100.0000%) Charge unit 1 -0.00084 Molecular unit 2 (C2H4) 10. BD ( 1) C 6 - H 8 1.98119 -0.51063 109(v),97(r),79(v),105(g) 106(g),48(r),47(r),96(r) 26(r),46(r),93(r) 11. BD ( 1) C 6 - H 9 1.98370 -0.50864 110(v),97(r),79(v),105(g) 80(v),106(g),48(r),26(r) 12. BD ( 1) C 6 - C 11 1.99522 -0.70311 109(g),104(g),110(g),103(g) 97(r),100(r),46(r),69(r) 36(r),26(r) 13. BD ( 2) C 6 - C 11 1.71650 -0.23340 100(r),97(r),48(r),71(r) 108(r),102(r),70(r),47(r) 51(r),74(r) 16. BD ( 1) C 11 - H 13 1.98366 -0.50864 103(v),100(r),56(v),105(g) 57(v),106(g),71(r),36(r) 17. BD ( 1) C 11 - H 14 1.98122 -0.51062 104(v),100(r),56(v),105(g) 106(g),71(r),70(r),99(r) 36(r),69(r),92(r) 21. CR ( 1) C 6 1.99913 -10.04111 80(v),106(g),105(g),110(v) 109(v),97(r) 23. CR ( 1) C 11 1.99913 -10.04110 57(v),106(g),105(g),103(v) 104(v),100(r) 56. RY*( 1) C 6 0.00364 1.07513 57. RY*( 2) C 6 0.00176 0.63076 58. RY*( 3) C 6 0.00150 1.27950 59. RY*( 4) C 6 0.00084 1.37116 60. RY*( 5) C 6 0.00009 1.75339 61. RY*( 6) C 6 0.00005 1.81775 62. RY*( 7) C 6 0.00001 2.06578 63. RY*( 8) C 6 0.00001 1.78641 64. RY*( 9) C 6 0.00000 4.16679 65. RY*( 10) C 6 0.00001 2.18643 67. RY*( 1) H 8 0.00083 0.63142 68. RY*( 1) H 9 0.00080 0.63065 79. RY*( 1) C 11 0.00364 1.07501 80. RY*( 2) C 11 0.00176 0.63092 81. RY*( 3) C 11 0.00150 1.28040 82. RY*( 4) C 11 0.00084 1.37004 83. RY*( 5) C 11 0.00009 1.75293 84. RY*( 6) C 11 0.00005 1.81829 85. RY*( 7) C 11 0.00001 2.06588 86. RY*( 8) C 11 0.00001 1.78647 87. RY*( 9) C 11 0.00000 4.16676 88. RY*( 10) C 11 0.00001 2.18632 90. RY*( 1) H 13 0.00080 0.63070 91. RY*( 1) H 14 0.00083 0.63140 103. BD*( 1) C 6 - H 8 0.00979 0.50261 104. BD*( 1) C 6 - H 9 0.00980 0.51427 105. BD*( 1) C 6 - C 11 0.00467 0.60812 106. BD*( 2) C 6 - C 11 0.29647 0.04625 100(r),97(r),82(g),59(g) 48(r),71(r),102(r),108(r) 109. BD*( 1) C 11 - H 13 0.00981 0.51431 110. BD*( 1) C 11 - H 14 0.00979 0.50259 ------------------------------- Total Lewis 15.63975 ( 97.7536%) Valence non-Lewis 0.34032 ( 2.1271%) Rydberg non-Lewis 0.01909 ( 0.1193%) ------------------------------- Total unit 2 15.99916 (100.0000%) Charge unit 2 0.00084 1|1|UNPC-UNK|SP|RB3LYP|6-31G(d)|C6H10|PCUSER|25-Mar-2011|0||# b3lyp/6- 31g(d) geom=connectivity pop=(nbo,full) gfprint||Title Card Required|| 0,1|C,0,-2.45901639,-0.18032787,0.|C,0,-2.45878739,1.21405613,-0.00039 |H,0,-2.99412439,-0.68953687,-0.7803|H,0,-2.99354639,1.72275113,-0.781 262|C,0,-1.59371939,-0.89541887,0.785262|C,0,0.36380161,-0.17150887,0. 05978|H,0,-1.52294939,-1.96140187,0.67247|H,0,0.87243261,-0.70501987,0 .840555|H,0,0.25728761,-0.70570287,-0.86214|C,0,-1.59318339,1.92958813 ,0.784598|C,0,0.36433761,1.20439913,0.060801|H,0,-1.52227439,2.9955391 3,0.671103|H,0,0.25842761,1.74016713,-0.860238|H,0,0.87317761,1.736386 13,0.842509|H,0,-1.28964439,1.56133413,1.743153|H,0,-1.28922939,-0.526 29887,1.743197||Version=IA32W-G03RevE.01|State=1-A|HF=-234.5417544|RMS D=5.210e-006|Thermal=0.|Dipole=0.1685413,-0.0002613,0.003976|PG=C01 [X (C6H10)]||@ PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 25 13:59:20 2011.