Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200922/Gau-22037.inp" -scrdir="/scratch/webmo-13362/200922/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 22038. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 22-Jan-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N M062X/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ----------- p-Toluidine ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 N 5 B9 4 A8 3 D7 0 H 10 B10 5 A9 4 D8 0 H 10 B11 5 A10 4 D9 0 H 4 B12 3 A11 2 D10 0 H 3 B13 2 A12 7 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.50794 B2 1.39647 B3 1.38879 B4 1.39959 B5 1.39866 B6 1.38973 B7 1.08769 B8 1.08734 B9 1.39984 B10 1.01223 B11 1.01223 B12 1.08736 B13 1.08781 B14 1.09422 B15 1.09621 B16 1.09372 A1 121.17353 A2 121.62801 A3 120.49966 A4 118.31883 A5 120.4921 A6 119.064 A7 119.42959 A8 120.76808 A9 113.93345 A10 113.93806 A11 120.09422 A12 119.29538 A13 111.29212 A14 111.45506 A15 111.19719 D1 -178.56105 D2 -0.0793 D3 -0.16172 D4 0.1574 D5 -179.88728 D6 -179.22002 D7 -177.01052 D8 -155.9569 D9 -27.49024 D10 -179.44633 D11 -179.64821 D12 -36.19985 D13 83.59434 D14 -156.53912 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 1.507939 3 6 0 1.194823 0.000000 2.230795 4 6 0 1.206032 -0.029695 3.619219 5 6 0 0.005953 -0.059095 4.338803 6 6 0 -1.196406 -0.054239 3.624272 7 6 0 -1.190907 -0.024263 2.234879 8 1 0 -2.139512 -0.019241 1.702722 9 1 0 -2.139501 -0.063864 4.165373 10 7 0 0.009124 -0.026372 5.738258 11 1 0 -0.819759 -0.425754 6.160224 12 1 0 0.846558 -0.411907 6.156200 13 1 0 2.150949 -0.019876 4.157172 14 1 0 2.141151 0.024406 1.694887 15 1 0 0.822723 0.602139 -0.397337 16 1 0 0.113826 -1.013875 -0.400961 17 1 0 -0.935419 0.405972 -0.395465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507939 0.000000 3 C 2.530622 1.396468 0.000000 4 C 3.814989 2.431645 1.388786 0.000000 5 C 4.339210 2.831488 2.420868 1.399591 0.000000 6 C 3.817025 2.431706 2.768157 2.402569 1.398658 7 C 2.532495 1.395454 2.385857 2.767986 2.420782 8 H 2.734437 2.148447 3.375948 3.855611 3.399050 9 H 4.683148 3.412257 3.855436 3.389992 2.152458 10 N 5.738326 4.230411 3.702549 2.433706 1.399841 11 H 6.229095 4.743103 4.436239 3.273744 2.033178 12 H 6.227770 4.742642 3.962292 2.590671 2.033229 13 H 4.680711 3.412538 2.150697 1.087363 2.153029 14 H 2.730891 2.149436 1.087810 2.140194 3.399461 15 H 1.094221 2.160907 2.721784 4.083976 4.851326 16 H 1.096206 2.164439 3.020370 4.280581 4.836177 17 H 1.093716 2.159344 3.405875 4.570919 4.849305 6 7 8 9 10 6 C 0.000000 7 C 1.389727 0.000000 8 H 2.140802 1.087690 0.000000 9 H 1.087341 2.151326 2.463055 0.000000 10 N 2.433724 3.703207 4.571897 2.663074 0.000000 11 H 2.590548 3.963241 4.666511 2.419115 1.012230 12 H 3.272962 4.436021 5.376269 3.605700 1.012229 13 H 3.389682 3.855286 4.942913 4.290684 2.662196 14 H 3.855905 3.375881 4.280893 4.943185 4.571320 15 H 4.547643 3.372780 3.683910 5.480570 6.221133 16 H 4.340519 3.103113 3.239183 5.179904 6.219013 17 H 4.054404 2.677515 2.456223 4.740443 6.221064 11 12 13 14 15 11 H 0.000000 12 H 1.666380 0.000000 13 H 3.605837 2.418933 0.000000 14 H 5.376697 4.665796 2.462703 0.000000 15 H 6.837830 6.631568 4.784834 2.539573 0.000000 16 H 6.653316 6.625377 5.090626 3.095263 1.764666 17 H 6.609251 6.838762 5.516658 3.739044 1.769052 16 17 16 H 0.000000 17 H 1.765477 0.000000 Stoichiometry C7H9N Framework group C1[X(C7H9N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.902657 -0.000638 0.023124 2 6 0 -1.395037 0.001489 -0.007808 3 6 0 -0.670400 -1.192252 -0.010559 4 6 0 0.718357 -1.201201 -0.009239 5 6 0 1.436450 0.000128 -0.006737 6 6 0 0.720025 1.201367 -0.009088 7 6 0 -0.669680 1.193605 -0.010500 8 1 0 -1.203363 2.141359 -0.014193 9 1 0 1.259682 2.145274 -0.020097 10 7 0 2.834943 -0.001400 -0.068126 11 1 0 3.263665 0.832084 0.314118 12 1 0 3.262054 -0.834292 0.317199 13 1 0 1.257524 -2.145409 -0.020539 14 1 0 -1.205164 -2.139534 -0.014401 15 1 0 -3.310921 -0.829983 -0.562391 16 1 0 -3.282567 -0.104744 1.046109 17 1 0 -3.307873 0.930058 -0.384085 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4864926 1.4555567 1.1600695 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6700658028 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 138 RedAO= T EigKep= 4.08D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -326.764500898 A.U. after 14 cycles NFock= 14 Conv=0.92D-08 -V/T= 2.0088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.75736 -10.58003 -10.53957 -10.53885 -10.53846 Alpha occ. eigenvalues -- -10.53631 -10.53599 -10.53320 -1.01803 -0.93544 Alpha occ. eigenvalues -- -0.84337 -0.82987 -0.75532 -0.68801 -0.65304 Alpha occ. eigenvalues -- -0.58241 -0.57499 -0.52364 -0.49732 -0.48199 Alpha occ. eigenvalues -- -0.47771 -0.47422 -0.43733 -0.43493 -0.40019 Alpha occ. eigenvalues -- -0.38449 -0.35860 -0.29328 -0.24303 Alpha virt. eigenvalues -- 0.04454 0.06078 0.13069 0.14939 0.17099 Alpha virt. eigenvalues -- 0.17748 0.20448 0.20638 0.23048 0.23642 Alpha virt. eigenvalues -- 0.24934 0.26223 0.28486 0.33543 0.37473 Alpha virt. eigenvalues -- 0.38833 0.39381 0.42172 0.52878 0.56513 Alpha virt. eigenvalues -- 0.57828 0.58022 0.60263 0.61671 0.64505 Alpha virt. eigenvalues -- 0.65893 0.66242 0.66466 0.68275 0.70595 Alpha virt. eigenvalues -- 0.71431 0.72021 0.77345 0.78194 0.79385 Alpha virt. eigenvalues -- 0.81426 0.84184 0.87574 0.90334 0.91404 Alpha virt. eigenvalues -- 0.93563 0.94749 0.96598 0.97243 0.97961 Alpha virt. eigenvalues -- 0.98611 1.02554 1.03162 1.04968 1.05783 Alpha virt. eigenvalues -- 1.07697 1.11930 1.16289 1.22908 1.23935 Alpha virt. eigenvalues -- 1.25096 1.32272 1.32666 1.42740 1.46953 Alpha virt. eigenvalues -- 1.49861 1.50789 1.52537 1.54618 1.57984 Alpha virt. eigenvalues -- 1.59482 1.82884 1.83972 1.88377 1.89869 Alpha virt. eigenvalues -- 1.93033 1.95113 1.96383 1.98418 2.02535 Alpha virt. eigenvalues -- 2.05242 2.10650 2.13047 2.15417 2.18091 Alpha virt. eigenvalues -- 2.22558 2.25477 2.26470 2.30654 2.35723 Alpha virt. eigenvalues -- 2.36706 2.38775 2.44672 2.51459 2.52344 Alpha virt. eigenvalues -- 2.53958 2.63551 2.64447 2.71200 2.77708 Alpha virt. eigenvalues -- 2.83453 2.86724 2.89988 2.94151 3.12867 Alpha virt. eigenvalues -- 3.44132 3.87899 4.12903 4.15808 4.17161 Alpha virt. eigenvalues -- 4.28580 4.37220 4.46101 4.75334 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.75736 -10.58003 -10.53957 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-0.00005 0.00002 -0.00003 -0.00003 -0.00007 105 4YZ -0.00003 -0.00002 0.00003 0.00005 -0.00002 106 8 H 1S 0.01341 0.06625 -0.04219 -0.09218 -0.05982 107 2S 0.00670 0.01378 -0.00751 -0.02791 -0.02641 108 9 H 1S -0.03705 0.06941 0.02145 0.08576 -0.08470 109 2S -0.00480 0.01432 0.00464 0.02754 -0.03893 110 10 N 1S -0.05900 0.00019 0.04340 -0.00003 0.01740 111 2S 0.12688 -0.00040 -0.09274 0.00006 -0.03788 112 2PX 0.05791 -0.00018 -0.10954 0.00035 -0.16988 113 2PY 0.00006 0.03129 0.00007 0.12956 -0.00013 114 2PZ 0.03233 -0.00012 -0.03653 -0.00007 -0.04289 115 3S 0.14280 -0.00053 -0.13108 0.00023 -0.05750 116 3PX 0.02871 -0.00007 -0.04584 0.00012 -0.07972 117 3PY 0.00001 0.01135 -0.00001 0.06485 -0.00009 118 3PZ 0.01740 -0.00007 -0.02015 -0.00002 -0.02276 119 4XX -0.00442 0.00002 0.00667 -0.00001 0.00813 120 4YY 0.00591 -0.00001 -0.00601 0.00003 -0.00698 121 4ZZ -0.00160 0.00000 0.00010 -0.00002 -0.00244 122 4XY 0.00002 -0.00168 -0.00002 -0.00296 -0.00003 123 4XZ 0.00488 -0.00001 -0.00636 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-0.04092 0.00078 24 3PZ 0.00281 0.00001 0.00551 -0.00025 -0.01080 25 4XX 0.00744 0.00008 -0.00021 0.00003 0.00558 26 4YY -0.00738 -0.00004 -0.00661 -0.00016 -0.00571 27 4ZZ -0.00043 -0.00001 -0.00388 0.00005 -0.00153 28 4XY -0.00001 -0.00028 0.00005 0.00480 -0.00002 29 4XZ 0.00005 0.00000 -0.00016 -0.00001 -0.00076 30 4YZ 0.00000 0.00002 0.00000 0.00033 0.00001 31 3 C 1S 0.02536 0.01441 0.05070 0.01934 -0.00184 32 2S -0.05243 -0.02754 -0.10558 -0.04063 0.00642 33 2PX 0.10231 0.14934 -0.03915 -0.15114 0.12674 34 2PY 0.14173 -0.03198 0.08519 0.10761 0.17660 35 2PZ 0.00393 -0.00039 0.00616 -0.00062 -0.02319 36 3S -0.06379 -0.05005 -0.10935 -0.03484 0.03006 37 3PX 0.03880 0.05237 0.00141 -0.06460 0.08916 38 3PY 0.06518 -0.01159 0.03246 0.04386 0.06246 39 3PZ 0.00070 0.00130 0.00115 -0.00118 -0.01131 40 4XX 0.00087 0.00238 0.00331 -0.00013 -0.00279 41 4YY -0.00381 -0.00345 -0.00207 0.00004 -0.00169 42 4ZZ 0.00058 0.00118 0.00308 0.00098 -0.00032 43 4XY 0.00016 -0.00032 -0.01268 -0.00408 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0.00000 0.47615 114 2PZ 0.00000 0.00000 0.00000 0.64867 115 3S 0.34983 0.00000 0.00000 0.00000 0.56656 116 3PX 0.00000 0.14402 0.00000 0.00000 0.00000 117 3PY 0.00000 0.00000 0.13003 0.00000 0.00000 118 3PZ 0.00000 0.00000 0.00000 0.28012 0.00000 119 4XX 0.00108 0.00000 0.00000 0.00000 0.00199 120 4YY 0.00646 0.00000 0.00000 0.00000 0.00769 121 4ZZ -0.01116 0.00000 0.00000 0.00000 -0.01527 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 H 1S 0.02660 0.01634 0.06419 0.01273 0.04092 126 2S -0.00199 0.00554 0.02215 0.00447 -0.01369 127 12 H 1S 0.02660 0.01621 0.06410 0.01294 0.04090 128 2S -0.00199 0.00550 0.02212 0.00455 -0.01373 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00036 130 2S -0.00021 -0.00047 0.00001 -0.00001 -0.00239 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 3PX 0.17568 117 3PY 0.00000 0.13255 118 3PZ 0.00000 0.00000 0.45648 119 4XX 0.00000 0.00000 0.00000 0.00068 120 4YY 0.00000 0.00000 0.00000 -0.00007 0.00095 121 4ZZ 0.00000 0.00000 0.00000 -0.00019 -0.00013 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 H 1S 0.01328 0.05688 0.01548 -0.00091 0.00246 126 2S 0.00753 0.03165 0.00969 -0.00099 0.00087 127 12 H 1S 0.01318 0.05675 0.01571 -0.00092 0.00244 128 2S 0.00745 0.03157 0.00986 -0.00100 0.00085 129 13 H 1S -0.00025 -0.00036 0.00000 0.00000 0.00000 130 2S -0.00216 -0.00035 -0.00005 -0.00001 0.00006 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S -0.00008 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 4ZZ 0.00185 122 4XY 0.00000 0.00079 123 4XZ 0.00000 0.00000 0.00141 124 4YZ 0.00000 0.00000 0.00000 0.00178 125 11 H 1S 0.00023 0.00161 0.00070 0.00289 0.20152 126 2S 0.00122 0.00023 0.00006 0.00034 0.06622 127 12 H 1S 0.00025 0.00159 0.00070 0.00292 -0.00111 128 2S 0.00124 0.00023 0.00006 0.00035 -0.00753 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 -0.00007 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 2S 0.06314 127 12 H 1S -0.00753 0.20153 128 2S -0.01210 0.06624 0.06319 129 13 H 1S 0.00000 0.00000 0.00062 0.21210 130 2S -0.00011 0.00041 0.00385 0.10645 0.14240 131 14 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00079 132 2S 0.00000 0.00000 -0.00001 -0.00077 -0.00339 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 14 H 1S 0.21263 132 2S 0.10598 0.14178 133 15 H 1S 0.00000 0.00035 0.20767 134 2S 0.00025 0.00307 0.10200 0.12881 135 16 H 1S 0.00000 0.00005 -0.00043 -0.00606 0.20759 136 2S 0.00003 0.00050 -0.00629 -0.01751 0.10266 137 17 H 1S 0.00000 0.00000 -0.00039 -0.00544 -0.00042 138 2S 0.00001 0.00001 -0.00537 -0.01393 -0.00579 136 137 138 136 2S 0.13159 137 17 H 1S -0.00610 0.20782 138 2S -0.01634 0.10170 0.12773 Gross orbital populations: 1 1 1 C 1S 1.99354 2 2S 0.65624 3 2PX 0.69007 4 2PY 0.71588 5 2PZ 0.71242 6 3S 0.64177 7 3PX 0.31043 8 3PY 0.39587 9 3PZ 0.38946 10 4XX 0.00249 11 4YY 0.00848 12 4ZZ 0.00773 13 4XY 0.00633 14 4XZ 0.00714 15 4YZ 0.00577 16 2 C 1S 1.99353 17 2S 0.69200 18 2PX 0.72225 19 2PY 0.75225 20 2PZ 0.57779 21 3S 0.44040 22 3PX 0.13921 23 3PY 0.13153 24 3PZ 0.42270 25 4XX 0.00664 26 4YY 0.00375 27 4ZZ -0.02046 28 4XY 0.01291 29 4XZ 0.00536 30 4YZ 0.00579 31 3 C 1S 1.99356 32 2S 0.69447 33 2PX 0.75108 34 2PY 0.74235 35 2PZ 0.55659 36 3S 0.52424 37 3PX 0.22028 38 3PY 0.26519 39 3PZ 0.43972 40 4XX 0.00575 41 4YY 0.01254 42 4ZZ -0.02119 43 4XY 0.01244 44 4XZ 0.00614 45 4YZ 0.00313 46 4 C 1S 1.99351 47 2S 0.68854 48 2PX 0.74993 49 2PY 0.72821 50 2PZ 0.59273 51 3S 0.48872 52 3PX 0.22841 53 3PY 0.23187 54 3PZ 0.47213 55 4XX 0.00623 56 4YY 0.01205 57 4ZZ -0.02204 58 4XY 0.01290 59 4XZ 0.00503 60 4YZ 0.00284 61 5 C 1S 1.99355 62 2S 0.70348 63 2PX 0.68431 64 2PY 0.78260 65 2PZ 0.55946 66 3S 0.37958 67 3PX 0.07442 68 3PY 0.14291 69 3PZ 0.38033 70 4XX 0.01302 71 4YY 0.00577 72 4ZZ -0.02140 73 4XY 0.01417 74 4XZ 0.01473 75 4YZ 0.00641 76 6 C 1S 1.99351 77 2S 0.68840 78 2PX 0.74960 79 2PY 0.72831 80 2PZ 0.59337 81 3S 0.48854 82 3PX 0.22858 83 3PY 0.23135 84 3PZ 0.47245 85 4XX 0.00624 86 4YY 0.01206 87 4ZZ -0.02206 88 4XY 0.01287 89 4XZ 0.00500 90 4YZ 0.00285 91 7 C 1S 1.99356 92 2S 0.69487 93 2PX 0.75116 94 2PY 0.74200 95 2PZ 0.55620 96 3S 0.52185 97 3PX 0.22120 98 3PY 0.26712 99 3PZ 0.44122 100 4XX 0.00570 101 4YY 0.01258 102 4ZZ -0.02117 103 4XY 0.01244 104 4XZ 0.00616 105 4YZ 0.00314 106 8 H 1S 0.52751 107 2S 0.32253 108 9 H 1S 0.52653 109 2S 0.32593 110 10 N 1S 1.99363 111 2S 0.76212 112 2PX 0.77171 113 2PY 0.77991 114 2PZ 0.97161 115 3S 0.90135 116 3PX 0.41884 117 3PY 0.43220 118 3PZ 0.76396 119 4XX 0.00662 120 4YY 0.01843 121 4ZZ -0.02382 122 4XY 0.00775 123 4XZ 0.00660 124 4YZ 0.00834 125 11 H 1S 0.50206 126 2S 0.16225 127 12 H 1S 0.50206 128 2S 0.16228 129 13 H 1S 0.52654 130 2S 0.32570 131 14 H 1S 0.52734 132 2S 0.32249 133 15 H 1S 0.52018 134 2S 0.31122 135 16 H 1S 0.51875 136 2S 0.30527 137 17 H 1S 0.52075 138 2S 0.31233 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.198239 0.347453 -0.062819 0.006223 0.000538 0.006576 2 C 0.347453 4.670800 0.570832 -0.039695 -0.028861 -0.041282 3 C -0.062819 0.570832 4.919947 0.537574 -0.021855 -0.049581 4 C 0.006223 -0.039695 0.537574 4.972161 0.564405 -0.051002 5 C 0.000538 -0.028861 -0.021855 0.564405 4.502587 0.566659 6 C 0.006576 -0.041282 -0.049581 -0.051002 0.566659 4.975492 7 C -0.059021 0.577899 -0.027187 -0.049254 -0.021694 0.534437 8 H -0.007841 -0.041102 0.005567 0.000665 0.003301 -0.038143 9 H -0.000167 0.003341 0.000585 0.005075 -0.042795 0.357439 10 N 0.000001 0.000704 0.004445 -0.072223 0.301217 -0.072541 11 H 0.000000 -0.000003 -0.000149 0.005250 -0.025452 -0.007932 12 H 0.000000 -0.000003 0.000039 -0.007971 -0.025408 0.005256 13 H -0.000165 0.003278 -0.031901 0.357561 -0.042688 0.005093 14 H -0.007134 -0.043101 0.362850 -0.037636 0.003336 0.000679 15 H 0.374905 -0.032011 -0.002860 0.000148 0.000017 -0.000168 16 H 0.371582 -0.029911 -0.002368 -0.000073 0.000017 -0.000111 17 H 0.375251 -0.032690 0.003178 -0.000157 0.000007 0.000205 7 8 9 10 11 12 1 C -0.059021 -0.007841 -0.000167 0.000001 0.000000 0.000000 2 C 0.577899 -0.041102 0.003341 0.000704 -0.000003 -0.000003 3 C -0.027187 0.005567 0.000585 0.004445 -0.000149 0.000039 4 C -0.049254 0.000665 0.005075 -0.072223 0.005250 -0.007971 5 C -0.021694 0.003301 -0.042795 0.301217 -0.025452 -0.025408 6 C 0.534437 -0.038143 0.357439 -0.072541 -0.007932 0.005256 7 C 4.914321 0.361535 -0.031709 0.004448 0.000040 -0.000148 8 H 0.361535 0.566171 -0.004942 -0.000114 -0.000007 0.000003 9 H -0.031709 -0.004942 0.567629 -0.006635 0.004894 -0.000101 10 N 0.004448 -0.000114 -0.006635 7.028871 0.318930 0.318866 11 H 0.000040 -0.000007 0.004894 0.318930 0.397105 -0.028271 12 H -0.000148 0.000003 -0.000101 0.318866 -0.028271 0.397212 13 H 0.000578 0.000017 -0.000166 -0.006600 -0.000102 0.004879 14 H 0.005412 -0.000176 0.000018 -0.000114 0.000003 -0.000007 15 H 0.002580 0.000033 0.000002 0.000000 0.000000 0.000000 16 H -0.001608 0.000333 0.000002 0.000000 0.000000 0.000000 17 H -0.002618 0.004735 -0.000007 0.000000 0.000000 0.000000 13 14 15 16 17 1 C -0.000165 -0.007134 0.374905 0.371582 0.375251 2 C 0.003278 -0.043101 -0.032011 -0.029911 -0.032690 3 C -0.031901 0.362850 -0.002860 -0.002368 0.003178 4 C 0.357561 -0.037636 0.000148 -0.000073 -0.000157 5 C -0.042688 0.003336 0.000017 0.000017 0.000007 6 C 0.005093 0.000679 -0.000168 -0.000111 0.000205 7 C 0.000578 0.005412 0.002580 -0.001608 -0.002618 8 H 0.000017 -0.000176 0.000033 0.000333 0.004735 9 H -0.000166 0.000018 0.000002 0.000002 -0.000007 10 N -0.006600 -0.000114 0.000000 0.000000 0.000000 11 H -0.000102 0.000003 0.000000 0.000000 0.000000 12 H 0.004879 -0.000007 0.000000 0.000000 0.000000 13 H 0.567410 -0.004960 -0.000005 0.000002 0.000002 14 H -0.004960 0.566372 0.003676 0.000584 0.000022 15 H -0.000005 0.003676 0.540485 -0.030275 -0.025131 16 H 0.000002 0.000584 -0.030275 0.544497 -0.028653 17 H 0.000002 0.000022 -0.025131 -0.028653 0.538940 Mulliken charges: 1 1 C -0.543620 2 C 0.114351 3 C -0.206297 4 C -0.191051 5 C 0.266669 6 C -0.191077 7 C -0.208012 8 H 0.149965 9 H 0.147536 10 N -0.819255 11 H 0.335694 12 H 0.335653 13 H 0.147765 14 H 0.150177 15 H 0.168605 16 H 0.175982 17 H 0.166915 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032118 2 C 0.114351 3 C -0.056120 4 C -0.043286 5 C 0.266669 6 C -0.043541 7 C -0.058047 10 N -0.147908 Electronic spatial extent (au): = 1028.7175 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8452 Y= -0.0148 Z= 1.2631 Tot= 1.5199 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9862 YY= -42.7836 ZZ= -51.9832 XY= 0.0297 XZ= 4.3402 YZ= -0.0065 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9315 YY= 2.1341 ZZ= -7.0656 XY= 0.0297 XZ= 4.3402 YZ= -0.0065 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.1417 YYY= 0.1170 ZZZ= 1.7682 XYY= 7.4623 XXY= -0.0376 XXZ= 15.1765 XZZ= -0.7211 YZZ= -0.1838 YYZ= 0.1929 XYZ= -0.0268 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -916.7471 YYYY= -291.2727 ZZZZ= -61.0186 XXXY= 0.2117 XXXZ= 51.9176 YYYX= -0.5182 YYYZ= 0.0028 ZZZX= 1.8196 ZZZY= -0.0259 XXYY= -189.3773 XXZZ= -184.4555 YYZZ= -68.0430 XXYZ= -0.0481 YYXZ= 4.8378 ZZXY= 0.5775 N-N= 3.426700658028D+02 E-N=-1.442737885548D+03 KE= 3.239093220816D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.757356 22.025499 2 O -10.580034 15.931392 3 O -10.539573 15.921048 4 O -10.538846 15.927133 5 O -10.538465 15.936908 6 O -10.536313 15.931618 7 O -10.535992 15.931373 8 O -10.533195 15.932158 9 O -1.018029 1.754337 10 O -0.935441 1.515549 11 O -0.843374 1.510267 12 O -0.829873 1.560115 13 O -0.755316 1.540614 14 O -0.688010 1.365412 15 O -0.653036 1.459560 16 O -0.582406 1.224388 17 O -0.574992 1.322424 18 O -0.523642 1.333067 19 O -0.497317 1.329220 20 O -0.481985 1.364587 21 O -0.477708 0.924633 22 O -0.474217 1.216902 23 O -0.437329 1.108312 24 O -0.434926 1.224511 25 O -0.400187 1.504883 26 O -0.384495 1.388477 27 O -0.358599 1.289038 28 O -0.293279 1.098894 29 O -0.243030 1.382341 30 V 0.044539 1.272231 31 V 0.060781 1.417936 32 V 0.130689 1.038327 33 V 0.149394 0.978503 34 V 0.170987 0.943520 35 V 0.177482 1.025971 36 V 0.204479 1.134786 37 V 0.206383 0.975370 38 V 0.230479 1.041373 39 V 0.236419 1.157578 40 V 0.249344 1.196112 41 V 0.262226 1.316890 42 V 0.284865 1.643957 43 V 0.335429 1.909103 44 V 0.374728 1.520002 45 V 0.388328 1.478923 46 V 0.393809 1.693291 47 V 0.421717 1.743453 48 V 0.528775 1.747835 49 V 0.565135 2.260938 50 V 0.578284 1.908345 51 V 0.580216 1.829218 52 V 0.602630 1.755725 53 V 0.616712 1.895294 54 V 0.645049 2.359940 55 V 0.658934 2.087062 56 V 0.662419 2.368948 57 V 0.664661 2.092857 58 V 0.682752 1.867542 59 V 0.705945 2.415119 60 V 0.714314 2.207656 61 V 0.720210 2.223123 62 V 0.773449 2.551170 63 V 0.781943 2.472351 64 V 0.793853 2.156330 65 V 0.814258 2.380904 66 V 0.841837 2.450380 67 V 0.875742 2.531677 68 V 0.903338 2.764820 69 V 0.914042 2.809852 70 V 0.935634 2.606997 71 V 0.947487 2.563993 72 V 0.965978 3.004806 73 V 0.972434 2.754803 74 V 0.979611 2.714107 75 V 0.986110 2.702426 76 V 1.025541 2.253980 77 V 1.031619 2.729048 78 V 1.049676 2.809157 79 V 1.057827 2.622589 80 V 1.076968 2.379471 81 V 1.119305 2.561733 82 V 1.162888 2.225150 83 V 1.229080 2.414869 84 V 1.239346 2.455840 85 V 1.250963 2.456031 86 V 1.322715 2.340540 87 V 1.326656 2.404092 88 V 1.427398 2.519957 89 V 1.469534 2.573225 90 V 1.498613 2.558571 91 V 1.507886 2.693015 92 V 1.525370 2.656139 93 V 1.546183 2.673035 94 V 1.579843 2.697310 95 V 1.594818 2.683208 96 V 1.828842 3.002190 97 V 1.839720 3.188777 98 V 1.883769 3.237169 99 V 1.898695 3.193304 100 V 1.930326 3.106115 101 V 1.951127 3.137098 102 V 1.963829 3.176952 103 V 1.984176 3.276975 104 V 2.025351 3.157413 105 V 2.052419 3.518443 106 V 2.106503 3.641827 107 V 2.130470 3.405157 108 V 2.154175 3.580357 109 V 2.180913 3.341974 110 V 2.225579 3.512756 111 V 2.254767 3.580261 112 V 2.264695 3.566879 113 V 2.306544 3.611750 114 V 2.357231 3.586303 115 V 2.367058 3.807237 116 V 2.387745 3.736877 117 V 2.446718 3.699919 118 V 2.514585 3.871947 119 V 2.523445 3.836913 120 V 2.539576 3.955474 121 V 2.635513 4.366039 122 V 2.644467 4.025808 123 V 2.711999 3.998579 124 V 2.777082 4.560390 125 V 2.834530 4.565808 126 V 2.867240 4.608499 127 V 2.899879 4.636556 128 V 2.941511 4.537121 129 V 3.128672 5.024029 130 V 3.441322 5.263676 131 V 3.878985 10.119558 132 V 4.129032 10.188465 133 V 4.158084 10.199208 134 V 4.171612 10.239077 135 V 4.285798 10.188121 136 V 4.372200 10.180779 137 V 4.461008 10.178999 138 V 4.753340 10.492822 Total kinetic energy from orbitals= 3.239093220816D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/200922/Gau-22038.EIn" output file "/scratch/webmo-13362/200922/Gau-22038.EOu" message file "/scratch/webmo-13362/200922/Gau-22038.EMs" fchk file "/scratch/webmo-13362/200922/Gau-22038.EFC" mat. el file "/scratch/webmo-13362/200922/Gau-22038.EUF" Writing Wrt12E file "/scratch/webmo-13362/200922/Gau-22038.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 9591 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: p-Toluidine NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.53316 2 C 1 s Val( 2s) 1.09548 -0.18816 3 C 1 s Ryd( 3s) 0.00021 1.42404 4 C 1 s Ryd( 4s) 0.00001 4.19917 5 C 1 px Val( 2p) 1.08954 -0.05184 6 C 1 px Ryd( 3p) 0.00082 0.58154 7 C 1 py Val( 2p) 1.25800 -0.09407 8 C 1 py Ryd( 3p) 0.00276 0.71757 9 C 1 pz Val( 2p) 1.25144 -0.09261 10 C 1 pz Ryd( 3p) 0.00029 0.69856 11 C 1 dxy Ryd( 3d) 0.00055 2.14607 12 C 1 dxz Ryd( 3d) 0.00068 1.98034 13 C 1 dyz Ryd( 3d) 0.00089 2.10699 14 C 1 dx2y2 Ryd( 3d) 0.00082 2.23611 15 C 1 dz2 Ryd( 3d) 0.00092 2.14987 16 C 2 s Cor( 1s) 2.00000 -10.53916 17 C 2 s Val( 2s) 0.88101 -0.05241 18 C 2 s Ryd( 3s) 0.00027 1.07756 19 C 2 s Ryd( 4s) 0.00006 4.33451 20 C 2 px Val( 2p) 1.06289 -0.00297 21 C 2 px Ryd( 3p) 0.00417 1.25287 22 C 2 py Val( 2p) 1.08522 0.00621 23 C 2 py Ryd( 3p) 0.00360 0.95889 24 C 2 pz Val( 2p) 1.03354 -0.08549 25 C 2 pz Ryd( 3p) 0.00202 0.75733 26 C 2 dxy Ryd( 3d) 0.00074 2.51384 27 C 2 dxz Ryd( 3d) 0.00050 1.97103 28 C 2 dyz Ryd( 3d) 0.00050 1.99968 29 C 2 dx2y2 Ryd( 3d) 0.00055 2.45340 30 C 2 dz2 Ryd( 3d) 0.00052 2.33965 31 C 3 s Cor( 1s) 2.00000 -10.53876 32 C 3 s Val( 2s) 0.95022 -0.07723 33 C 3 s Ryd( 3s) 0.00056 1.37527 34 C 3 s Ryd( 4s) 0.00005 4.00340 35 C 3 px Val( 2p) 1.09405 -0.00038 36 C 3 px Ryd( 3p) 0.00380 0.89536 37 C 3 py Val( 2p) 1.16665 -0.02841 38 C 3 py Ryd( 3p) 0.00486 1.08425 39 C 3 pz Val( 2p) 0.99522 -0.09313 40 C 3 pz Ryd( 3p) 0.00046 0.69260 41 C 3 dxy Ryd( 3d) 0.00085 2.41638 42 C 3 dxz Ryd( 3d) 0.00060 1.96833 43 C 3 dyz Ryd( 3d) 0.00039 1.90089 44 C 3 dx2y2 Ryd( 3d) 0.00075 2.44937 45 C 3 dz2 Ryd( 3d) 0.00069 2.30798 46 C 4 s Cor( 1s) 2.00000 -10.53635 47 C 4 s Val( 2s) 0.95054 -0.08303 48 C 4 s Ryd( 3s) 0.00060 1.35549 49 C 4 s Ryd( 4s) 0.00005 4.02384 50 C 4 px Val( 2p) 1.10287 -0.00850 51 C 4 px Ryd( 3p) 0.00415 0.88367 52 C 4 py Val( 2p) 1.15357 -0.03166 53 C 4 py Ryd( 3p) 0.00429 1.08727 54 C 4 pz Val( 2p) 1.06390 -0.10140 55 C 4 pz Ryd( 3p) 0.00082 0.69125 56 C 4 dxy Ryd( 3d) 0.00088 2.41545 57 C 4 dxz Ryd( 3d) 0.00046 1.96501 58 C 4 dyz Ryd( 3d) 0.00039 1.89795 59 C 4 dx2y2 Ryd( 3d) 0.00062 2.43882 60 C 4 dz2 Ryd( 3d) 0.00075 2.31842 61 C 5 s Cor( 1s) 2.00000 -10.58000 62 C 5 s Val( 2s) 0.84596 -0.05367 63 C 5 s Ryd( 3s) 0.00085 1.06875 64 C 5 s Ryd( 4s) 0.00009 4.19773 65 C 5 px Val( 2p) 0.90392 0.02044 66 C 5 px Ryd( 3p) 0.00505 1.06820 67 C 5 py Val( 2p) 1.09655 -0.00846 68 C 5 py Ryd( 3p) 0.00377 0.97316 69 C 5 pz Val( 2p) 0.97265 -0.09406 70 C 5 pz Ryd( 3p) 0.00114 0.72821 71 C 5 dxy Ryd( 3d) 0.00079 2.51335 72 C 5 dxz Ryd( 3d) 0.00175 2.00793 73 C 5 dyz Ryd( 3d) 0.00060 1.98409 74 C 5 dx2y2 Ryd( 3d) 0.00091 2.49113 75 C 5 dz2 Ryd( 3d) 0.00050 2.34772 76 C 6 s Cor( 1s) 2.00000 -10.53602 77 C 6 s Val( 2s) 0.95032 -0.08273 78 C 6 s Ryd( 3s) 0.00059 1.35790 79 C 6 s Ryd( 4s) 0.00005 4.02076 80 C 6 px Val( 2p) 1.10272 -0.00837 81 C 6 px Ryd( 3p) 0.00415 0.88396 82 C 6 py Val( 2p) 1.15367 -0.03140 83 C 6 py Ryd( 3p) 0.00429 1.08767 84 C 6 pz Val( 2p) 1.06506 -0.10126 85 C 6 pz Ryd( 3p) 0.00084 0.69142 86 C 6 dxy Ryd( 3d) 0.00088 2.41565 87 C 6 dxz Ryd( 3d) 0.00046 1.96451 88 C 6 dyz Ryd( 3d) 0.00040 1.89857 89 C 6 dx2y2 Ryd( 3d) 0.00062 2.43855 90 C 6 dz2 Ryd( 3d) 0.00075 2.31810 91 C 7 s Cor( 1s) 2.00000 -10.53874 92 C 7 s Val( 2s) 0.95041 -0.07717 93 C 7 s Ryd( 3s) 0.00055 1.39285 94 C 7 s Ryd( 4s) 0.00005 3.98621 95 C 7 px Val( 2p) 1.09373 -0.00030 96 C 7 px Ryd( 3p) 0.00378 0.89389 97 C 7 py Val( 2p) 1.16645 -0.02803 98 C 7 py Ryd( 3p) 0.00488 1.08470 99 C 7 pz Val( 2p) 0.99603 -0.09302 100 C 7 pz Ryd( 3p) 0.00048 0.69125 101 C 7 dxy Ryd( 3d) 0.00085 2.41775 102 C 7 dxz Ryd( 3d) 0.00060 1.96840 103 C 7 dyz Ryd( 3d) 0.00039 1.90063 104 C 7 dx2y2 Ryd( 3d) 0.00075 2.44715 105 C 7 dz2 Ryd( 3d) 0.00069 2.30855 106 H 8 s Val( 1s) 0.76054 0.13604 107 H 8 s Ryd( 2s) 0.00088 0.64390 108 H 9 s Val( 1s) 0.76256 0.12849 109 H 9 s Ryd( 2s) 0.00090 0.63931 110 N 10 s Cor( 1s) 2.00000 -14.75732 111 N 10 s Val( 2s) 1.36522 -0.48754 112 N 10 s Ryd( 3s) 0.00011 1.70807 113 N 10 s Ryd( 4s) 0.00002 3.66593 114 N 10 px Val( 2p) 1.31336 -0.19906 115 N 10 px Ryd( 3p) 0.00231 0.85473 116 N 10 py Val( 2p) 1.39862 -0.22281 117 N 10 py Ryd( 3p) 0.00190 1.08456 118 N 10 pz Val( 2p) 1.77154 -0.28407 119 N 10 pz Ryd( 3p) 0.00383 0.84654 120 N 10 dxy Ryd( 3d) 0.00039 2.22021 121 N 10 dxz Ryd( 3d) 0.00144 1.96663 122 N 10 dyz Ryd( 3d) 0.00224 2.14453 123 N 10 dx2y2 Ryd( 3d) 0.00103 2.35096 124 N 10 dz2 Ryd( 3d) 0.00167 2.05946 125 H 11 s Val( 1s) 0.59772 0.18224 126 H 11 s Ryd( 2s) 0.00119 0.65900 127 H 12 s Val( 1s) 0.59774 0.18217 128 H 12 s Ryd( 2s) 0.00119 0.65906 129 H 13 s Val( 1s) 0.76255 0.12837 130 H 13 s Ryd( 2s) 0.00090 0.63914 131 H 14 s Val( 1s) 0.76048 0.13573 132 H 14 s Ryd( 2s) 0.00088 0.64140 133 H 15 s Val( 1s) 0.75612 0.12594 134 H 15 s Ryd( 2s) 0.00074 0.72184 135 H 16 s Val( 1s) 0.75294 0.12633 136 H 16 s Ryd( 2s) 0.00088 0.71615 137 H 17 s Val( 1s) 0.75745 0.12608 138 H 17 s Ryd( 2s) 0.00071 0.72415 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.70241 2.00000 4.69447 0.00795 6.70241 C 2 -0.07557 2.00000 4.06265 0.01292 6.07557 C 3 -0.21913 2.00000 4.20613 0.01300 6.21913 C 4 -0.28390 2.00000 4.27088 0.01303 6.28390 C 5 0.16546 2.00000 3.81908 0.01547 5.83454 C 6 -0.28478 2.00000 4.27176 0.01303 6.28478 C 7 -0.21962 2.00000 4.20662 0.01300 6.21962 H 8 0.23857 0.00000 0.76054 0.00088 0.76143 H 9 0.23654 0.00000 0.76256 0.00090 0.76346 N 10 -0.86368 2.00000 5.84873 0.01495 7.86368 H 11 0.40110 0.00000 0.59772 0.00119 0.59890 H 12 0.40107 0.00000 0.59774 0.00119 0.59893 H 13 0.23655 0.00000 0.76255 0.00090 0.76345 H 14 0.23864 0.00000 0.76048 0.00088 0.76136 H 15 0.24313 0.00000 0.75612 0.00074 0.75687 H 16 0.24618 0.00000 0.75294 0.00088 0.75382 H 17 0.24184 0.00000 0.75745 0.00071 0.75816 ==================================================================== * Total * 0.00000 15.99998 41.88842 0.11160 58.00000 Natural Population --------------------------------------------------------- Core 15.99998 ( 99.9998% of 16) Valence 41.88842 ( 99.7343% of 42) Natural Minimal Basis 57.88840 ( 99.8076% of 58) Natural Rydberg Basis 0.11160 ( 0.1924% of 58) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.10)2p( 3.60) C 2 [core]2s( 0.88)2p( 3.18)3p( 0.01) C 3 [core]2s( 0.95)2p( 3.26)3p( 0.01) C 4 [core]2s( 0.95)2p( 3.32)3p( 0.01) C 5 [core]2s( 0.85)2p( 2.97)3p( 0.01) C 6 [core]2s( 0.95)2p( 3.32)3p( 0.01) C 7 [core]2s( 0.95)2p( 3.26)3p( 0.01) H 8 1s( 0.76) H 9 1s( 0.76) N 10 [core]2s( 1.37)2p( 4.48)3p( 0.01)3d( 0.01) H 11 1s( 0.60) H 12 1s( 0.60) H 13 1s( 0.76) H 14 1s( 0.76) H 15 1s( 0.76) H 16 1s( 0.75) H 17 1s( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 54.81157 3.18843 8 18 0 3 3 4 2 2 1.87 54.73328 3.26672 8 17 0 4 3 3 3 2 1.71 55.38071 2.61929 8 18 0 3 2 3 4 2 1.70 56.02311 1.97689 8 19 0 2 1 3 5 2 1.66 56.02311 1.97689 8 19 0 2 1 3 6 2 1.64 56.58756 1.41244 8 20 0 1 0 3 7 2 1.63 56.58756 1.41244 8 20 0 1 0 3 8 2 1.44 56.58756 1.41244 8 20 0 1 0 3 9 2 1.42 56.58756 1.41244 8 20 0 1 0 3 10 2 1.40 55.76614 2.23386 8 19 0 2 0 5 11 2 1.64 56.58756 1.41244 8 20 0 1 0 3 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 15.99998 (100.000% of 16) Valence Lewis 40.58759 ( 96.637% of 42) ================== ============================= Total Lewis 56.58756 ( 97.565% of 58) ----------------------------------------------------- Valence non-Lewis 1.33998 ( 2.310% of 58) Rydberg non-Lewis 0.07246 ( 0.125% of 58) ================== ============================= Total non-Lewis 1.41244 ( 2.435% of 58) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) N 10 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.87145) LP ( 1) N 10 s( 13.66%)p 6.31( 86.25%)d 0.01( 0.09%) 0.0000 0.3696 0.0026 0.0005 0.2538 -0.0045 -0.0021 0.0001 -0.8928 0.0322 0.0000 0.0173 -0.0001 -0.0020 -0.0238 10. (1.98386) BD ( 1) C 1- C 2 ( 49.25%) 0.7018* C 1 s( 28.97%)p 2.45( 70.98%)d 0.00( 0.05%) 0.0000 0.5381 0.0115 0.0007 0.8423 0.0069 0.0008 0.0006 -0.0174 -0.0025 0.0001 -0.0008 0.0000 0.0195 -0.0110 ( 50.75%) 0.7124* C 2 s( 31.75%)p 2.15( 68.22%)d 0.00( 0.03%) 0.0000 0.5634 0.0037 0.0015 -0.8258 0.0084 -0.0004 0.0003 0.0112 -0.0001 0.0000 -0.0010 0.0000 0.0133 -0.0120 11. (1.98827) BD ( 1) C 1- H 15 ( 62.15%) 0.7884* C 1 s( 23.75%)p 3.21( 76.18%)d 0.00( 0.08%) 0.0000 0.4873 -0.0031 -0.0002 -0.3200 -0.0129 -0.6626 0.0103 -0.4691 0.0010 0.0122 0.0084 0.0206 -0.0108 -0.0025 ( 37.85%) 0.6152* H 15 s(100.00%) 1.0000 0.0006 12. (1.98170) BD ( 1) C 1- H 16 ( 62.32%) 0.7894* C 1 s( 23.47%)p 3.26( 76.45%)d 0.00( 0.08%) 0.0000 0.4844 -0.0034 -0.0001 -0.2921 -0.0124 -0.0833 0.0016 0.8198 -0.0032 0.0014 -0.0138 -0.0045 0.0030 0.0233 ( 37.68%) 0.6138* H 16 s(100.00%) 1.0000 0.0015 13. (1.98985) BD ( 1) C 1- H 17 ( 62.09%) 0.7879* C 1 s( 23.81%)p 3.20( 76.12%)d 0.00( 0.08%) 0.0000 0.4879 -0.0027 -0.0003 -0.3188 -0.0131 0.7435 -0.0109 -0.3262 0.0006 -0.0136 0.0058 -0.0160 -0.0145 -0.0090 ( 37.91%) 0.6157* H 17 s(100.00%) 1.0000 0.0004 14. (1.97586) BD ( 1) C 2- C 3 ( 50.48%) 0.7105* C 2 s( 34.02%)p 1.94( 65.93%)d 0.00( 0.05%) 0.0000 0.5833 -0.0025 -0.0009 0.3983 -0.0118 -0.7072 -0.0174 0.0011 -0.0005 -0.0146 0.0000 -0.0004 -0.0066 -0.0148 ( 49.52%) 0.7037* C 3 s( 35.88%)p 1.79( 64.07%)d 0.00( 0.06%) 0.0000 0.5989 -0.0054 0.0025 -0.4301 -0.0252 0.6746 -0.0042 0.0040 -0.0009 -0.0147 -0.0002 0.0002 -0.0097 -0.0157 15. (1.97605) BD ( 1) C 2- C 7 ( 50.50%) 0.7106* C 2 s( 34.16%)p 1.93( 65.79%)d 0.00( 0.05%) 0.0000 0.5845 -0.0022 -0.0009 0.3984 -0.0119 0.7062 0.0178 0.0003 -0.0005 0.0146 0.0000 0.0004 -0.0065 -0.0147 ( 49.50%) 0.7036* C 7 s( 35.92%)p 1.78( 64.02%)d 0.00( 0.06%) 0.0000 0.5993 -0.0055 0.0025 -0.4304 -0.0258 -0.6740 0.0041 0.0038 -0.0009 0.0147 -0.0001 -0.0002 -0.0097 -0.0157 16. (1.66503) BD ( 2) C 2- C 7 ( 51.44%) 0.7173* C 2 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0072 0.0010 -0.0001 -0.0087 0.0000 -0.0005 -0.0004 -0.9997 0.0107 0.0001 -0.0168 -0.0093 0.0000 0.0000 ( 48.56%) 0.6968* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0024 -0.0004 -0.0002 -0.0013 -0.0010 -0.0026 -0.0001 -0.9998 0.0055 0.0001 0.0007 0.0208 0.0000 -0.0002 17. (1.97772) BD ( 1) C 3- C 4 ( 49.81%) 0.7057* C 3 s( 35.66%)p 1.80( 64.29%)d 0.00( 0.06%) 0.0000 0.5970 -0.0118 -0.0005 0.8007 0.0156 -0.0194 -0.0331 0.0000 0.0001 0.0017 0.0002 0.0000 0.0178 -0.0158 ( 50.19%) 0.7085* C 4 s( 36.32%)p 1.75( 63.63%)d 0.00( 0.06%) 0.0000 0.6025 -0.0114 -0.0002 -0.7968 -0.0163 -0.0127 -0.0318 -0.0001 -0.0004 -0.0028 -0.0001 0.0001 0.0168 -0.0163 18. (1.71185) BD ( 2) C 3- C 4 ( 47.47%) 0.6890* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0014 0.0013 0.0004 0.0009 0.0002 -0.0041 -0.0006 0.9997 -0.0074 -0.0002 0.0198 0.0092 0.0001 0.0002 ( 52.53%) 0.7247* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0009 0.0021 0.0004 0.0006 -0.0014 -0.0064 0.0000 0.9997 -0.0093 -0.0002 -0.0166 0.0116 -0.0001 0.0005 19. (1.98232) BD ( 1) C 3- H 14 ( 62.03%) 0.7876* C 3 s( 28.40%)p 2.52( 71.53%)d 0.00( 0.07%) 0.0000 0.5327 0.0138 -0.0018 -0.4147 0.0127 -0.7369 0.0105 -0.0019 0.0000 0.0178 0.0000 0.0000 -0.0112 -0.0148 ( 37.97%) 0.6162* H 14 s(100.00%) 1.0000 0.0018 20. (1.97498) BD ( 1) C 4- C 5 ( 49.10%) 0.7007* C 4 s( 34.77%)p 1.87( 65.17%)d 0.00( 0.06%) 0.0000 0.5896 -0.0060 0.0022 0.4347 0.0283 0.6796 -0.0021 0.0036 -0.0002 0.0159 0.0003 0.0003 -0.0094 -0.0170 ( 50.90%) 0.7134* C 5 s( 35.43%)p 1.82( 64.53%)d 0.00( 0.04%) 0.0000 0.5952 0.0071 -0.0008 -0.3809 0.0207 -0.7069 -0.0050 0.0023 -0.0007 0.0123 -0.0003 0.0001 -0.0089 -0.0130 21. (1.98169) BD ( 1) C 4- H 13 ( 61.90%) 0.7868* C 4 s( 28.84%)p 2.47( 71.09%)d 0.00( 0.06%) 0.0000 0.5369 0.0140 -0.0018 0.4177 -0.0149 -0.7322 0.0066 -0.0054 -0.0014 -0.0178 0.0000 0.0002 -0.0098 -0.0152 ( 38.10%) 0.6173* H 13 s(100.00%) 1.0000 0.0017 22. (1.97501) BD ( 1) C 5- C 6 ( 50.91%) 0.7135* C 5 s( 35.49%)p 1.82( 64.47%)d 0.00( 0.04%) 0.0000 0.5957 0.0071 -0.0008 -0.3799 0.0207 0.7070 0.0051 0.0054 -0.0008 -0.0123 -0.0004 -0.0001 -0.0089 -0.0130 ( 49.09%) 0.7007* C 6 s( 34.80%)p 1.87( 65.14%)d 0.00( 0.06%) 0.0000 0.5899 -0.0061 0.0022 0.4340 0.0283 -0.6798 0.0020 0.0082 -0.0003 -0.0159 0.0002 -0.0003 -0.0094 -0.0170 23. (1.64139) BD ( 2) C 5- C 6 ( 46.29%) 0.6804* C 5 s( 0.01%)p99.99( 99.95%)d 3.79( 0.04%) 0.0000 0.0068 0.0077 0.0000 0.0207 -0.0063 -0.0022 -0.0012 0.9994 -0.0157 0.0000 -0.0163 0.0115 0.0002 0.0005 ( 53.71%) 0.7329* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0018 0.0031 0.0008 0.0012 -0.0010 0.0112 0.0017 0.9997 -0.0090 -0.0001 -0.0015 -0.0201 0.0002 0.0007 24. (1.99194) BD ( 1) C 5- N 10 ( 40.47%) 0.6362* C 5 s( 28.90%)p 2.46( 71.02%)d 0.00( 0.08%) 0.0000 0.5372 -0.0209 0.0021 0.8419 0.0302 -0.0008 0.0000 -0.0208 -0.0076 -0.0001 -0.0010 -0.0001 0.0222 -0.0161 ( 59.53%) 0.7715* N 10 s( 36.08%)p 1.77( 63.82%)d 0.00( 0.10%) 0.0000 0.6006 0.0002 0.0029 -0.7985 -0.0091 0.0008 0.0000 0.0219 -0.0030 -0.0001 -0.0127 0.0000 0.0208 -0.0211 25. (1.97766) BD ( 1) C 6- C 7 ( 50.19%) 0.7085* C 6 s( 36.28%)p 1.75( 63.66%)d 0.00( 0.06%) 0.0000 0.6023 -0.0113 -0.0002 -0.7970 -0.0162 0.0134 0.0319 0.0018 -0.0004 0.0028 -0.0001 -0.0001 0.0168 -0.0163 ( 49.81%) 0.7058* C 7 s( 35.60%)p 1.81( 64.34%)d 0.00( 0.06%) 0.0000 0.5966 -0.0115 -0.0005 0.8011 0.0158 0.0186 0.0332 0.0004 0.0001 -0.0017 0.0002 0.0000 0.0178 -0.0158 26. (1.98164) BD ( 1) C 6- H 9 ( 61.90%) 0.7867* C 6 s( 28.84%)p 2.46( 71.09%)d 0.00( 0.06%) 0.0000 0.5369 0.0139 -0.0018 0.4180 -0.0149 0.7320 -0.0065 -0.0078 -0.0014 0.0178 0.0000 -0.0001 -0.0097 -0.0152 ( 38.10%) 0.6173* H 9 s(100.00%) 1.0000 0.0017 27. (1.98233) BD ( 1) C 7- H 8 ( 62.03%) 0.7876* C 7 s( 28.41%)p 2.52( 71.52%)d 0.00( 0.07%) 0.0000 0.5329 0.0138 -0.0017 -0.4137 0.0126 0.7374 -0.0106 -0.0001 0.0000 -0.0178 0.0000 -0.0001 -0.0113 -0.0148 ( 37.97%) 0.6162* H 8 s(100.00%) 1.0000 0.0018 28. (1.98851) BD ( 1) N 10- H 11 ( 70.19%) 0.8378* N 10 s( 25.07%)p 2.98( 74.80%)d 0.00( 0.13%) 0.0000 0.5007 -0.0016 -0.0016 0.3853 0.0273 0.7066 0.0093 0.3153 -0.0033 0.0091 0.0131 0.0282 -0.0132 -0.0056 ( 29.81%) 0.5460* H 11 s(100.00%) 1.0000 -0.0026 29. (1.98847) BD ( 1) N 10- H 12 ( 70.18%) 0.8378* N 10 s( 25.06%)p 2.98( 74.81%)d 0.00( 0.13%) 0.0000 0.5006 -0.0017 -0.0016 0.3838 0.0273 -0.7062 -0.0094 0.3182 -0.0032 -0.0090 0.0130 -0.0283 -0.0131 -0.0054 ( 29.82%) 0.5460* H 12 s(100.00%) 1.0000 -0.0026 ---------------- non-Lewis ---------------------------------------------------- 30. (0.01491) BD*( 1) C 1- C 2 ( 50.75%) 0.7124* C 1 s( 28.97%)p 2.45( 70.98%)d 0.00( 0.05%) 0.0000 -0.5381 -0.0115 -0.0007 -0.8423 -0.0069 -0.0008 -0.0006 0.0174 0.0025 -0.0001 0.0008 0.0000 -0.0195 0.0110 ( 49.25%) -0.7018* C 2 s( 31.75%)p 2.15( 68.22%)d 0.00( 0.03%) 0.0000 -0.5634 -0.0037 -0.0015 0.8258 -0.0084 0.0004 -0.0003 -0.0112 0.0001 0.0000 0.0010 0.0000 -0.0133 0.0120 31. (0.00584) BD*( 1) C 1- H 15 ( 37.85%) 0.6152* C 1 s( 23.75%)p 3.21( 76.18%)d 0.00( 0.08%) 0.0000 -0.4873 0.0031 0.0002 0.3200 0.0129 0.6626 -0.0103 0.4691 -0.0010 -0.0122 -0.0084 -0.0206 0.0108 0.0025 ( 62.15%) -0.7884* H 15 s(100.00%) -1.0000 -0.0006 32. (0.01010) BD*( 1) C 1- H 16 ( 37.68%) 0.6138* C 1 s( 23.47%)p 3.26( 76.45%)d 0.00( 0.08%) 0.0000 -0.4844 0.0034 0.0001 0.2921 0.0124 0.0833 -0.0016 -0.8198 0.0032 -0.0014 0.0138 0.0045 -0.0030 -0.0233 ( 62.32%) -0.7894* H 16 s(100.00%) -1.0000 -0.0015 33. (0.00487) BD*( 1) C 1- H 17 ( 37.91%) 0.6157* C 1 s( 23.81%)p 3.20( 76.12%)d 0.00( 0.08%) 0.0000 -0.4879 0.0027 0.0003 0.3188 0.0131 -0.7435 0.0109 0.3262 -0.0006 0.0136 -0.0058 0.0160 0.0145 0.0090 ( 62.09%) -0.7879* H 17 s(100.00%) -1.0000 -0.0004 34. (0.02214) BD*( 1) C 2- C 3 ( 49.52%) 0.7037* C 2 s( 34.02%)p 1.94( 65.93%)d 0.00( 0.05%) 0.0000 -0.5833 0.0025 0.0009 -0.3983 0.0118 0.7072 0.0174 -0.0011 0.0005 0.0146 0.0000 0.0004 0.0066 0.0148 ( 50.48%) -0.7105* C 3 s( 35.88%)p 1.79( 64.07%)d 0.00( 0.06%) 0.0000 -0.5989 0.0054 -0.0025 0.4301 0.0252 -0.6746 0.0042 -0.0040 0.0009 0.0147 0.0002 -0.0002 0.0097 0.0157 35. (0.02189) BD*( 1) C 2- C 7 ( 49.50%) 0.7036* C 2 s( 34.16%)p 1.93( 65.79%)d 0.00( 0.05%) 0.0000 -0.5845 0.0022 0.0009 -0.3984 0.0119 -0.7062 -0.0178 -0.0003 0.0005 -0.0146 0.0000 -0.0004 0.0065 0.0147 ( 50.50%) -0.7106* C 7 s( 35.92%)p 1.78( 64.02%)d 0.00( 0.06%) 0.0000 -0.5993 0.0055 -0.0025 0.4304 0.0258 0.6740 -0.0041 -0.0038 0.0009 -0.0147 0.0001 0.0002 0.0097 0.0157 36. (0.36504) BD*( 2) C 2- C 7 ( 48.56%) 0.6968* C 2 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0072 0.0010 -0.0001 -0.0087 0.0000 -0.0005 -0.0004 -0.9997 0.0107 0.0001 -0.0168 -0.0093 0.0000 0.0000 ( 51.44%) -0.7173* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0024 -0.0004 -0.0002 -0.0013 -0.0010 -0.0026 -0.0001 -0.9998 0.0055 0.0001 0.0007 0.0208 0.0000 -0.0002 37. (0.01221) BD*( 1) C 3- C 4 ( 50.19%) 0.7085* C 3 s( 35.66%)p 1.80( 64.29%)d 0.00( 0.06%) 0.0000 -0.5970 0.0118 0.0005 -0.8007 -0.0156 0.0194 0.0331 0.0000 -0.0001 -0.0017 -0.0002 0.0000 -0.0178 0.0158 ( 49.81%) -0.7057* C 4 s( 36.32%)p 1.75( 63.63%)d 0.00( 0.06%) 0.0000 -0.6025 0.0114 0.0002 0.7968 0.0163 0.0127 0.0318 0.0001 0.0004 0.0028 0.0001 -0.0001 -0.0168 0.0163 38. (0.34792) BD*( 2) C 3- C 4 ( 52.53%) 0.7247* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0014 -0.0013 -0.0004 -0.0009 -0.0002 0.0041 0.0006 -0.9997 0.0074 0.0002 -0.0198 -0.0092 -0.0001 -0.0002 ( 47.47%) -0.6890* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0009 -0.0021 -0.0004 -0.0006 0.0014 0.0064 0.0000 -0.9997 0.0093 0.0002 0.0166 -0.0116 0.0001 -0.0005 39. (0.01244) BD*( 1) C 3- H 14 ( 37.97%) 0.6162* C 3 s( 28.40%)p 2.52( 71.53%)d 0.00( 0.07%) 0.0000 -0.5327 -0.0138 0.0018 0.4147 -0.0127 0.7369 -0.0105 0.0019 0.0000 -0.0178 0.0000 0.0000 0.0112 0.0148 ( 62.03%) -0.7876* H 14 s(100.00%) -1.0000 -0.0018 40. (0.02254) BD*( 1) C 4- C 5 ( 50.90%) 0.7134* C 4 s( 34.77%)p 1.87( 65.17%)d 0.00( 0.06%) 0.0000 0.5896 -0.0060 0.0022 0.4347 0.0283 0.6796 -0.0021 0.0036 -0.0002 0.0159 0.0003 0.0003 -0.0094 -0.0170 ( 49.10%) -0.7007* C 5 s( 35.43%)p 1.82( 64.53%)d 0.00( 0.04%) 0.0000 0.5952 0.0071 -0.0008 -0.3809 0.0207 -0.7069 -0.0050 0.0023 -0.0007 0.0123 -0.0003 0.0001 -0.0089 -0.0130 41. (0.01215) BD*( 1) C 4- H 13 ( 38.10%) 0.6173* C 4 s( 28.84%)p 2.47( 71.09%)d 0.00( 0.06%) 0.0000 -0.5369 -0.0140 0.0018 -0.4177 0.0149 0.7322 -0.0066 0.0054 0.0014 0.0178 0.0000 -0.0002 0.0098 0.0152 ( 61.90%) -0.7868* H 13 s(100.00%) -1.0000 -0.0017 42. (0.02250) BD*( 1) C 5- C 6 ( 49.09%) 0.7007* C 5 s( 35.49%)p 1.82( 64.47%)d 0.00( 0.04%) 0.0000 -0.5957 -0.0071 0.0008 0.3799 -0.0207 -0.7070 -0.0051 -0.0054 0.0008 0.0123 0.0004 0.0001 0.0089 0.0130 ( 50.91%) -0.7135* C 6 s( 34.80%)p 1.87( 65.14%)d 0.00( 0.06%) 0.0000 -0.5899 0.0061 -0.0022 -0.4340 -0.0283 0.6798 -0.0020 -0.0082 0.0003 0.0159 -0.0002 0.0003 0.0094 0.0170 43. (0.39729) BD*( 2) C 5- C 6 ( 53.71%) 0.7329* C 5 s( 0.01%)p99.99( 99.95%)d 3.79( 0.04%) 0.0000 0.0068 0.0077 0.0000 0.0207 -0.0063 -0.0022 -0.0012 0.9994 -0.0157 0.0000 -0.0163 0.0115 0.0002 0.0005 ( 46.29%) -0.6804* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0018 0.0031 0.0008 0.0012 -0.0010 0.0112 0.0017 0.9997 -0.0090 -0.0001 -0.0015 -0.0201 0.0002 0.0007 44. (0.01732) BD*( 1) C 5- N 10 ( 59.53%) 0.7715* C 5 s( 28.90%)p 2.46( 71.02%)d 0.00( 0.08%) 0.0000 0.5372 -0.0209 0.0021 0.8419 0.0302 -0.0008 0.0000 -0.0208 -0.0076 -0.0001 -0.0010 -0.0001 0.0222 -0.0161 ( 40.47%) -0.6362* N 10 s( 36.08%)p 1.77( 63.82%)d 0.00( 0.10%) 0.0000 0.6006 0.0002 0.0029 -0.7985 -0.0091 0.0008 0.0000 0.0219 -0.0030 -0.0001 -0.0127 0.0000 0.0208 -0.0211 45. (0.01229) BD*( 1) C 6- C 7 ( 49.81%) 0.7058* C 6 s( 36.28%)p 1.75( 63.66%)d 0.00( 0.06%) 0.0000 0.6023 -0.0113 -0.0002 -0.7970 -0.0162 0.0134 0.0319 0.0018 -0.0004 0.0028 -0.0001 -0.0001 0.0168 -0.0163 ( 50.19%) -0.7085* C 7 s( 35.60%)p 1.81( 64.34%)d 0.00( 0.06%) 0.0000 0.5966 -0.0115 -0.0005 0.8011 0.0158 0.0186 0.0332 0.0004 0.0001 -0.0017 0.0002 0.0000 0.0178 -0.0158 46. (0.01213) BD*( 1) C 6- H 9 ( 38.10%) 0.6173* C 6 s( 28.84%)p 2.46( 71.09%)d 0.00( 0.06%) 0.0000 -0.5369 -0.0139 0.0018 -0.4180 0.0149 -0.7320 0.0065 0.0078 0.0014 -0.0178 0.0000 0.0001 0.0097 0.0152 ( 61.90%) -0.7867* H 9 s(100.00%) -1.0000 -0.0017 47. (0.01252) BD*( 1) C 7- H 8 ( 37.97%) 0.6162* C 7 s( 28.41%)p 2.52( 71.52%)d 0.00( 0.07%) 0.0000 -0.5329 -0.0138 0.0017 0.4137 -0.0126 -0.7374 0.0106 0.0001 0.0000 0.0178 0.0000 0.0001 0.0113 0.0148 ( 62.03%) -0.7876* H 8 s(100.00%) -1.0000 -0.0018 48. (0.00692) BD*( 1) N 10- H 11 ( 29.81%) 0.5460* N 10 s( 25.07%)p 2.98( 74.80%)d 0.00( 0.13%) 0.0000 -0.5007 0.0016 0.0016 -0.3853 -0.0273 -0.7066 -0.0093 -0.3153 0.0033 -0.0091 -0.0131 -0.0282 0.0132 0.0056 ( 70.19%) -0.8378* H 11 s(100.00%) -1.0000 0.0026 49. (0.00694) BD*( 1) N 10- H 12 ( 29.82%) 0.5460* N 10 s( 25.06%)p 2.98( 74.81%)d 0.00( 0.13%) 0.0000 -0.5006 0.0017 0.0016 -0.3838 -0.0273 0.7062 0.0094 -0.3182 0.0032 0.0090 -0.0130 0.0283 0.0131 0.0054 ( 70.18%) -0.8378* H 12 s(100.00%) -1.0000 0.0026 50. (0.00267) RY ( 1) C 1 s( 0.00%)p 1.00( 94.72%)d 0.06( 5.28%) 0.0000 0.0008 0.0023 -0.0011 0.0002 0.0047 -0.0198 -0.9730 0.0001 -0.0001 -0.2271 -0.0001 -0.0322 -0.0067 -0.0110 51. (0.00064) RY ( 2) C 1 s( 0.04%)p99.99( 41.52%)d99.99( 58.44%) 0.0000 0.0025 0.0156 -0.0118 0.0002 0.0761 -0.0001 0.0009 0.0202 0.6395 0.0012 0.7380 0.0511 -0.0836 -0.1738 52. (0.00023) RY ( 3) C 1 s( 23.21%)p 3.23( 74.94%)d 0.08( 1.85%) 0.0000 0.0121 0.4710 -0.1009 -0.0197 0.8654 -0.0005 0.0050 0.0000 -0.0112 0.0063 -0.1054 -0.0061 -0.0823 -0.0229 53. (0.00003) RY ( 4) C 1 s( 10.92%)p 4.36( 47.62%)d 3.80( 41.46%) 54. (0.00001) RY ( 5) C 1 s( 46.88%)p 0.41( 19.43%)d 0.72( 33.68%) 55. (0.00001) RY ( 6) C 1 s( 32.40%)p 0.20( 6.51%)d 1.89( 61.09%) 56. (0.00001) RY ( 7) C 1 s( 38.84%)p 0.28( 10.76%)d 1.30( 50.39%) 57. (0.00000) RY ( 8) C 1 s( 1.77%)p 2.16( 3.82%)d53.36( 94.41%) 58. (0.00000) RY ( 9) C 1 s( 42.22%)p 0.02( 0.73%)d 1.35( 57.04%) 59. (0.00000) RY (10) C 1 s( 3.72%)p 0.06( 0.21%)d25.82( 96.07%) 60. (0.00432) RY ( 1) C 2 s( 2.49%)p36.60( 91.04%)d 2.60( 6.47%) 0.0000 -0.0082 0.1575 -0.0027 -0.0189 -0.9537 -0.0003 0.0107 0.0000 -0.0181 -0.0001 0.0047 0.0000 -0.2537 0.0183 61. (0.00314) RY ( 2) C 2 s( 0.01%)p99.99( 96.14%)d99.99( 3.85%) 0.0000 0.0004 0.0115 -0.0009 -0.0002 -0.0088 0.0204 -0.9803 0.0004 0.0012 0.1960 -0.0006 0.0038 -0.0010 0.0037 62. (0.00202) RY ( 3) C 2 s( 1.02%)p91.05( 92.51%)d 6.37( 6.48%) 0.0000 0.0014 0.1006 -0.0055 0.0011 -0.0022 -0.0001 0.0026 0.0147 0.9617 0.0000 -0.2505 -0.0164 0.0007 0.0415 63. (0.00059) RY ( 4) C 2 s( 0.00%)p 1.00( 0.13%)d99.99( 99.87%) 0.0000 0.0001 0.0023 0.0003 -0.0001 0.0001 -0.0017 0.0121 -0.0099 0.0320 0.0412 0.0580 0.9968 0.0004 -0.0015 64. (0.00023) RY ( 5) C 2 s( 2.12%)p 1.86( 3.94%)d44.38( 93.94%) 0.0000 0.0006 0.1451 -0.0105 0.0018 0.0147 -0.0248 0.1941 0.0010 -0.0298 0.9660 -0.0473 -0.0389 0.0455 0.0229 65. (0.00017) RY ( 6) C 2 s( 14.32%)p 0.50( 7.09%)d 5.49( 78.58%) 0.0000 0.0007 0.3742 -0.0566 0.0055 0.0198 0.0026 -0.0173 0.0114 -0.2647 -0.1100 -0.8611 0.0626 0.1631 0.0405 66. (0.00014) RY ( 7) C 2 s( 62.39%)p 0.00( 0.16%)d 0.60( 37.45%) 0.0000 -0.0005 0.7762 -0.1462 0.0101 0.0173 0.0026 -0.0144 -0.0060 0.0314 -0.1128 0.4270 -0.0231 0.4183 -0.0634 67. (0.00006) RY ( 8) C 2 s( 91.18%)p 0.01( 1.23%)d 0.08( 7.59%) 68. (0.00001) RY ( 9) C 2 s( 24.87%)p 0.29( 7.09%)d 2.74( 68.04%) 69. (0.00000) RY (10) C 2 s( 1.67%)p 0.46( 0.77%)d58.51( 97.57%) 70. (0.00469) RY ( 1) C 3 s( 0.03%)p99.99( 93.22%)d99.99( 6.75%) 0.0000 0.0122 0.0100 -0.0059 0.0186 0.4902 0.0268 0.8311 0.0005 -0.0118 0.2198 -0.0052 0.0047 -0.1361 -0.0258 71. (0.00237) RY ( 2) C 3 s( 0.08%)p99.99( 98.06%)d23.11( 1.86%) 0.0000 -0.0097 -0.0111 0.0242 -0.0274 0.8497 0.0163 -0.5071 -0.0004 -0.0223 -0.0548 -0.0127 0.0067 -0.1236 -0.0086 72. (0.00079) RY ( 3) C 3 s( 0.31%)p 3.94( 1.24%)d99.99( 98.45%) 0.0000 0.0001 0.0544 0.0135 0.0005 0.0114 0.0011 -0.0013 -0.0136 -0.1098 -0.0052 0.8643 -0.4871 -0.0118 0.0010 73. (0.00041) RY ( 4) C 3 s( 0.98%)p92.24( 90.44%)d 8.75( 8.58%) 0.0000 -0.0001 0.0880 0.0454 0.0030 -0.0285 -0.0009 0.0066 -0.0010 -0.9505 -0.0315 -0.2282 -0.1794 -0.0230 -0.0022 74. (0.00020) RY ( 5) C 3 s( 82.98%)p 0.01( 1.16%)d 0.19( 15.86%) 0.0000 0.0042 0.8889 0.1989 0.0207 -0.0466 0.0068 0.0099 -0.0011 0.0943 -0.1747 -0.0078 0.0790 -0.3442 0.0571 75. (0.00007) RY ( 6) C 3 s( 15.77%)p 0.10( 1.54%)d 5.24( 82.69%) 76. (0.00003) RY ( 7) C 3 s( 92.99%)p 0.01( 0.53%)d 0.07( 6.48%) 77. (0.00001) RY ( 8) C 3 s( 5.09%)p 1.21( 6.18%)d17.43( 88.73%) 78. (0.00001) RY ( 9) C 3 s( 0.29%)p23.38( 6.74%)d99.99( 92.98%) 79. (0.00000) RY (10) C 3 s( 1.54%)p 0.68( 1.06%)d63.05( 97.40%) 80. (0.00424) RY ( 1) C 4 s( 0.22%)p99.99( 93.35%)d29.26( 6.43%) 0.0000 0.0112 0.0449 -0.0072 -0.0124 -0.5853 0.0284 0.7678 -0.0011 -0.0215 -0.2252 -0.0056 0.0015 -0.1133 -0.0264 81. (0.00251) RY ( 2) C 4 s( 0.06%)p99.99( 98.24%)d29.76( 1.71%) 0.0000 -0.0109 0.0001 0.0213 0.0292 -0.7934 0.0185 -0.5919 -0.0012 -0.0355 0.0918 0.0186 0.0146 -0.0899 -0.0025 82. (0.00070) RY ( 3) C 4 s( 0.02%)p99.99( 76.71%)d99.99( 23.27%) 0.0000 0.0004 0.0038 0.0133 0.0010 -0.0412 0.0002 -0.0091 0.0014 0.8748 0.0145 -0.4707 -0.1017 -0.0170 -0.0163 83. (0.00054) RY ( 4) C 4 s( 1.50%)p13.46( 20.20%)d52.16( 78.30%) 0.0000 0.0008 0.1154 0.0411 -0.0019 0.0004 0.0008 0.0112 0.0102 0.4492 0.0053 0.7286 0.5020 -0.0073 0.0016 84. (0.00022) RY ( 5) C 4 s( 92.20%)p 0.01( 0.68%)d 0.08( 7.12%) 0.0000 0.0039 0.9389 0.2008 -0.0170 0.0509 0.0085 -0.0119 -0.0031 -0.0611 0.1181 -0.0812 -0.0640 -0.2106 0.0468 85. (0.00007) RY ( 6) C 4 s( 9.50%)p 0.19( 1.79%)d 9.34( 88.71%) 86. (0.00003) RY ( 7) C 4 s( 89.77%)p 0.00( 0.34%)d 0.11( 9.90%) 87. (0.00002) RY ( 8) C 4 s( 5.13%)p 0.53( 2.72%)d17.97( 92.15%) 88. (0.00001) RY ( 9) C 4 s( 0.22%)p26.90( 6.03%)d99.99( 93.75%) 89. (0.00000) RY (10) C 4 s( 1.46%)p 0.06( 0.09%)d67.30( 98.45%) 90. (0.00398) RY ( 1) C 5 s( 0.00%)p 1.00( 93.43%)d 0.07( 6.57%) 0.0000 0.0003 0.0005 0.0004 0.0000 -0.0060 0.0025 -0.9666 -0.0013 0.0005 -0.2563 -0.0055 0.0049 0.0016 0.0000 91. (0.00387) RY ( 2) C 5 s( 2.42%)p36.60( 88.74%)d 3.64( 8.83%) 0.0000 -0.0374 0.1503 -0.0163 0.0008 0.9362 0.0001 -0.0068 0.0056 -0.1044 -0.0008 0.1283 -0.0083 -0.2668 0.0253 92. (0.00196) RY ( 3) C 5 s( 4.76%)p 1.54( 7.34%)d18.47( 87.90%) 0.0000 -0.0038 0.2164 0.0268 0.0026 0.0571 0.0000 0.0046 -0.0218 -0.2639 0.0032 -0.9330 0.0878 -0.0266 0.0130 93. (0.00093) RY ( 4) C 5 s( 15.37%)p 4.49( 69.00%)d 1.02( 15.63%) 0.0000 0.0095 0.3533 0.1696 0.0222 -0.0428 0.0001 0.0000 0.0061 0.8292 0.0065 -0.1284 0.1156 -0.3435 0.0917 94. (0.00072) RY ( 5) C 5 s( 0.66%)p 0.69( 0.45%)d99.99( 98.89%) 0.0000 0.0015 0.0765 0.0268 0.0036 -0.0156 -0.0017 0.0161 0.0101 0.0624 -0.0773 -0.0917 -0.9858 -0.0499 0.0150 95. (0.00027) RY ( 6) C 5 s( 0.01%)p 1.00( 6.58%)d14.21( 93.42%) 0.0000 0.0002 0.0071 0.0032 0.0003 -0.0030 0.0185 -0.2557 0.0005 -0.0017 0.9633 -0.0033 -0.0788 -0.0016 0.0011 96. (0.00016) RY ( 7) C 5 s( 59.99%)p 0.42( 25.06%)d 0.25( 14.95%) 0.0000 0.0148 0.7726 0.0528 0.0239 -0.2748 -0.0001 0.0012 -0.0104 -0.4176 -0.0046 0.2927 0.0254 -0.2196 0.1222 97. (0.00008) RY ( 8) C 5 s( 46.23%)p 0.16( 7.39%)d 1.00( 46.38%) 98. (0.00004) RY ( 9) C 5 s( 69.50%)p 0.03( 1.94%)d 0.41( 28.55%) 99. (0.00000) RY (10) C 5 s( 1.22%)p 0.08( 0.10%)d80.67( 98.67%) 100. (0.00425) RY ( 1) C 6 s( 0.21%)p99.99( 93.36%)d30.19( 6.42%) 0.0000 0.0112 0.0441 -0.0074 -0.0125 -0.5850 -0.0283 -0.7680 0.0008 -0.0239 0.2251 -0.0086 0.0006 -0.1131 -0.0263 101. (0.00250) RY ( 2) C 6 s( 0.06%)p99.99( 98.27%)d28.01( 1.67%) 0.0000 -0.0108 0.0041 0.0215 0.0291 -0.7934 -0.0187 0.5923 -0.0022 -0.0338 -0.0903 0.0141 -0.0123 -0.0904 -0.0026 102. (0.00068) RY ( 3) C 6 s( 0.29%)p99.99( 97.10%)d 8.84( 2.60%) 0.0000 0.0008 0.0466 0.0278 0.0001 -0.0371 -0.0005 -0.0003 0.0057 0.9847 -0.0131 -0.0766 -0.1399 -0.0151 -0.0141 103. (0.00057) RY ( 4) C 6 s( 0.88%)p 0.06( 0.05%)d99.99( 99.07%) 0.0000 0.0005 0.0901 0.0268 -0.0018 0.0126 -0.0009 -0.0143 -0.0089 -0.0069 0.0043 0.8650 -0.4923 0.0060 0.0085 104. (0.00021) RY ( 5) C 6 s( 92.35%)p 0.01( 0.59%)d 0.08( 7.07%) 0.0000 0.0040 0.9388 0.2051 -0.0171 0.0539 -0.0084 0.0080 -0.0023 -0.0502 -0.1218 -0.0723 0.0551 -0.2129 0.0473 105. (0.00007) RY ( 6) C 6 s( 9.69%)p 0.18( 1.75%)d 9.14( 88.57%) 106. (0.00003) RY ( 7) C 6 s( 90.26%)p 0.00( 0.33%)d 0.10( 9.41%) 107. (0.00002) RY ( 8) C 6 s( 4.57%)p 0.57( 2.59%)d20.31( 92.84%) 108. (0.00001) RY ( 9) C 6 s( 0.21%)p28.69( 6.03%)d99.99( 93.76%) 109. (0.00000) RY (10) C 6 s( 1.54%)p 0.05( 0.08%)d63.94( 98.38%) 110. (0.00467) RY ( 1) C 7 s( 0.02%)p99.99( 93.19%)d99.99( 6.79%) 0.0000 0.0124 0.0053 -0.0079 0.0188 0.4776 -0.0267 -0.8382 -0.0005 -0.0111 -0.2215 -0.0042 -0.0042 -0.1345 -0.0261 111. (0.00234) RY ( 2) C 7 s( 0.08%)p99.99( 98.20%)d20.20( 1.71%) 0.0000 0.0092 0.0196 -0.0195 0.0278 -0.8573 0.0170 -0.4956 0.0011 0.0213 -0.0475 0.0073 0.0038 0.1213 0.0100 112. (0.00081) RY ( 3) C 7 s( 0.33%)p13.88( 4.60%)d99.99( 95.07%) 0.0000 0.0001 0.0554 0.0158 0.0007 0.0042 -0.0007 -0.0014 0.0099 -0.2142 0.0059 0.8339 0.5052 -0.0088 0.0002 113. (0.00042) RY ( 4) C 7 s( 0.68%)p99.99( 87.73%)d16.99( 11.59%) 0.0000 -0.0001 0.0714 0.0415 0.0026 -0.0262 0.0010 -0.0055 -0.0030 -0.9363 0.0291 -0.3174 0.1174 -0.0219 -0.0024 114. (0.00020) RY ( 5) C 7 s( 81.57%)p 0.01( 0.90%)d 0.21( 17.53%) 0.0000 0.0040 0.8807 0.2000 0.0208 -0.0401 -0.0071 -0.0058 -0.0014 0.0828 0.1686 -0.0024 -0.0719 -0.3719 0.0581 115. (0.00007) RY ( 6) C 7 s( 16.76%)p 0.09( 1.50%)d 4.88( 81.75%) 116. (0.00003) RY ( 7) C 7 s( 95.04%)p 0.00( 0.37%)d 0.05( 4.59%) 117. (0.00001) RY ( 8) C 7 s( 3.56%)p 1.79( 6.37%)d25.30( 90.07%) 118. (0.00001) RY ( 9) C 7 s( 0.56%)p11.44( 6.43%)d99.99( 93.01%) 119. (0.00000) RY (10) C 7 s( 1.45%)p 0.60( 0.87%)d67.16( 97.67%) 120. (0.00088) RY ( 1) H 8 s(100.00%) -0.0018 1.0000 121. (0.00090) RY ( 1) H 9 s(100.00%) -0.0017 1.0000 122. (0.00217) RY ( 1) N 10 s( 2.79%)p31.21( 87.09%)d 3.63( 10.12%) 0.0000 0.0004 0.1666 -0.0119 0.0037 -0.1267 0.0000 0.0102 0.0292 0.9240 -0.0026 -0.3179 0.0006 -0.0037 0.0118 123. (0.00177) RY ( 2) N 10 s( 0.00%)p 1.00( 90.74%)d 0.10( 9.26%) 0.0000 0.0000 0.0013 0.0000 0.0000 -0.0025 0.0083 -0.9525 0.0002 0.0096 0.3040 -0.0037 0.0097 0.0003 0.0001 124. (0.00011) RY ( 3) N 10 s( 24.66%)p 2.97( 73.32%)d 0.08( 2.02%) 0.0000 -0.0167 0.4688 -0.1630 -0.0269 0.8528 0.0000 -0.0009 -0.0149 0.0700 0.0014 0.1162 0.0004 0.0176 0.0797 125. (0.00001) RY ( 4) N 10 s( 0.00%)p 1.00( 4.83%)d19.71( 95.17%) 126. (0.00001) RY ( 5) N 10 s( 2.13%)p 0.12( 0.26%)d45.84( 97.61%) 127. (0.00001) RY ( 6) N 10 s( 57.03%)p 0.27( 15.65%)d 0.48( 27.32%) 128. (0.00001) RY ( 7) N 10 s( 0.01%)p99.99( 4.60%)d99.99( 95.39%) 129. (0.00000) RY ( 8) N 10 s( 15.09%)p 0.89( 13.41%)d 4.74( 71.50%) 130. (0.00000) RY ( 9) N 10 s( 68.91%)p 0.05( 3.77%)d 0.40( 27.32%) 131. (0.00000) RY (10) N 10 s( 29.51%)p 0.22( 6.64%)d 2.16( 63.85%) 132. (0.00119) RY ( 1) H 11 s(100.00%) 0.0026 1.0000 133. (0.00119) RY ( 1) H 12 s(100.00%) 0.0026 1.0000 134. (0.00090) RY ( 1) H 13 s(100.00%) -0.0017 1.0000 135. (0.00089) RY ( 1) H 14 s(100.00%) -0.0018 1.0000 136. (0.00074) RY ( 1) H 15 s(100.00%) -0.0006 1.0000 137. (0.00088) RY ( 1) H 16 s(100.00%) -0.0015 1.0000 138. (0.00071) RY ( 1) H 17 s(100.00%) -0.0004 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 9. LP ( 1) N 10 -- -- 164.9 359.5 -- -- -- -- 14. BD ( 1) C 2- C 3 90.1 301.3 90.0 299.6 1.7 -- -- -- 15. BD ( 1) C 2- C 7 90.1 58.7 90.0 60.4 1.7 -- -- -- 16. BD ( 2) C 2- C 7 90.1 58.7 179.6 55.2 89.5 179.1 251.4 89.2 17. BD ( 1) C 3- C 4 89.9 359.6 90.0 358.3 1.4 90.0 181.0 1.4 18. BD ( 2) C 3- C 4 89.9 359.6 0.8 354.5 89.1 0.7 184.1 89.4 20. BD ( 1) C 4- C 5 89.9 59.1 89.7 57.7 1.4 89.9 242.0 2.9 22. BD ( 1) C 5- C 6 90.1 120.8 89.7 117.9 2.9 89.4 302.2 1.5 23. BD ( 2) C 5- C 6 90.1 120.8 178.5 152.2 88.6 178.5 272.3 88.8 25. BD ( 1) C 6- C 7 90.1 180.3 89.9 178.9 1.4 89.9 1.7 1.4 28. BD ( 1) N 10- H 11 67.8 62.8 68.0 61.6 1.1 -- -- -- 29. BD ( 1) N 10- H 12 67.6 297.1 67.8 298.4 1.1 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 9. LP ( 1) N 10 43. BD*( 2) C 5- C 6 35.18 0.41 0.108 9. LP ( 1) N 10 92. RY ( 3) C 5 2.05 2.21 0.060 10. BD ( 1) C 1- C 2 31. BD*( 1) C 1- H 15 0.55 1.13 0.022 10. BD ( 1) C 1- C 2 32. BD*( 1) C 1- H 16 0.60 1.12 0.023 10. BD ( 1) C 1- C 2 33. BD*( 1) C 1- H 17 0.53 1.13 0.022 10. BD ( 1) C 1- C 2 34. BD*( 1) C 2- C 3 1.58 1.25 0.040 10. BD ( 1) C 1- C 2 35. BD*( 1) C 2- C 7 1.60 1.26 0.040 10. BD ( 1) C 1- C 2 37. BD*( 1) C 3- C 4 2.22 1.26 0.047 10. BD ( 1) C 1- C 2 45. BD*( 1) C 6- C 7 2.21 1.26 0.047 10. BD ( 1) C 1- C 2 70. RY ( 1) C 3 1.14 1.91 0.042 10. BD ( 1) C 1- C 2 110. RY ( 1) C 7 1.12 1.91 0.041 11. BD ( 1) C 1- H 15 35. BD*( 1) C 2- C 7 3.03 1.19 0.054 11. BD ( 1) C 1- H 15 36. BD*( 2) C 2- C 7 1.84 0.62 0.030 12. BD ( 1) C 1- H 16 35. BD*( 1) C 2- C 7 0.51 1.19 0.022 12. BD ( 1) C 1- H 16 36. BD*( 2) C 2- C 7 5.44 0.62 0.052 12. BD ( 1) C 1- H 16 62. RY ( 3) C 2 1.19 1.37 0.036 13. BD ( 1) C 1- H 17 34. BD*( 1) C 2- C 3 3.55 1.19 0.058 13. BD ( 1) C 1- H 17 36. BD*( 2) C 2- C 7 0.75 0.62 0.019 13. BD ( 1) C 1- H 17 61. RY ( 2) C 2 0.56 1.56 0.026 14. BD ( 1) C 2- C 3 30. BD*( 1) C 1- C 2 1.43 1.14 0.036 14. BD ( 1) C 2- C 3 33. BD*( 1) C 1- H 17 0.69 1.18 0.025 14. BD ( 1) C 2- C 3 35. BD*( 1) C 2- C 7 2.60 1.31 0.052 14. BD ( 1) C 2- C 3 37. BD*( 1) C 3- C 4 2.21 1.31 0.048 14. BD ( 1) C 2- C 3 39. BD*( 1) C 3- H 14 1.29 1.20 0.035 14. BD ( 1) C 2- C 3 41. BD*( 1) C 4- H 13 2.12 1.20 0.045 14. BD ( 1) C 2- C 3 47. BD*( 1) C 7- H 8 2.35 1.20 0.047 14. BD ( 1) C 2- C 3 50. RY ( 1) C 1 0.93 1.45 0.033 14. BD ( 1) C 2- C 3 80. RY ( 1) C 4 0.90 1.94 0.037 14. BD ( 1) C 2- C 3 81. RY ( 2) C 4 1.35 1.45 0.039 14. BD ( 1) C 2- C 3 110. RY ( 1) C 7 0.77 1.96 0.035 15. BD ( 1) C 2- C 7 30. BD*( 1) C 1- C 2 1.45 1.14 0.036 15. BD ( 1) C 2- C 7 31. BD*( 1) C 1- H 15 0.61 1.18 0.024 15. BD ( 1) C 2- C 7 34. BD*( 1) C 2- C 3 2.61 1.30 0.052 15. BD ( 1) C 2- C 7 39. BD*( 1) C 3- H 14 2.34 1.20 0.047 15. BD ( 1) C 2- C 7 45. BD*( 1) C 6- C 7 2.22 1.31 0.048 15. BD ( 1) C 2- C 7 46. BD*( 1) C 6- H 9 2.11 1.20 0.045 15. BD ( 1) C 2- C 7 47. BD*( 1) C 7- H 8 1.31 1.20 0.035 15. BD ( 1) C 2- C 7 50. RY ( 1) C 1 0.84 1.45 0.031 15. BD ( 1) C 2- C 7 70. RY ( 1) C 3 0.78 1.96 0.035 15. BD ( 1) C 2- C 7 100. RY ( 1) C 6 0.91 1.94 0.037 15. BD ( 1) C 2- C 7 101. RY ( 2) C 6 1.34 1.45 0.039 16. BD ( 2) C 2- C 7 31. BD*( 1) C 1- H 15 1.70 0.80 0.033 16. BD ( 2) C 2- C 7 32. BD*( 1) C 1- H 16 3.96 0.80 0.050 16. BD ( 2) C 2- C 7 38. BD*( 2) C 3- C 4 32.37 0.35 0.095 16. BD ( 2) C 2- C 7 43. BD*( 2) C 5- C 6 26.68 0.35 0.086 16. BD ( 2) C 2- C 7 51. RY ( 2) C 1 0.63 1.82 0.030 16. BD ( 2) C 2- C 7 72. RY ( 3) C 3 0.68 2.26 0.035 16. BD ( 2) C 2- C 7 73. RY ( 4) C 3 1.47 1.04 0.035 16. BD ( 2) C 2- C 7 102. RY ( 3) C 6 1.81 0.98 0.038 17. BD ( 1) C 3- C 4 30. BD*( 1) C 1- C 2 3.02 1.15 0.053 17. BD ( 1) C 3- C 4 34. BD*( 1) C 2- C 3 2.40 1.31 0.050 17. BD ( 1) C 3- C 4 39. BD*( 1) C 3- H 14 1.22 1.21 0.034 17. BD ( 1) C 3- C 4 40. BD*( 1) C 4- C 5 2.30 1.29 0.049 17. BD ( 1) C 3- C 4 41. BD*( 1) C 4- H 13 1.48 1.20 0.038 17. BD ( 1) C 3- C 4 44. BD*( 1) C 5- N 10 3.59 1.16 0.058 17. BD ( 1) C 3- C 4 60. RY ( 1) C 2 1.23 2.02 0.044 17. BD ( 1) C 3- C 4 61. RY ( 2) C 2 1.26 1.68 0.041 17. BD ( 1) C 3- C 4 90. RY ( 1) C 5 1.32 1.74 0.043 17. BD ( 1) C 3- C 4 91. RY ( 2) C 5 0.84 1.91 0.036 18. BD ( 2) C 3- C 4 36. BD*( 2) C 2- C 7 24.93 0.37 0.085 18. BD ( 2) C 3- C 4 43. BD*( 2) C 5- C 6 30.97 0.36 0.094 18. BD ( 2) C 3- C 4 62. RY ( 3) C 2 0.65 1.12 0.024 18. BD ( 2) C 3- C 4 94. RY ( 5) C 5 0.66 2.26 0.034 19. BD ( 1) C 3- H 14 34. BD*( 1) C 2- C 3 0.70 1.20 0.026 19. BD ( 1) C 3- H 14 35. BD*( 1) C 2- C 7 3.84 1.20 0.061 19. BD ( 1) C 3- H 14 37. BD*( 1) C 3- C 4 0.65 1.21 0.025 19. BD ( 1) C 3- H 14 40. BD*( 1) C 4- C 5 3.77 1.18 0.060 19. BD ( 1) C 3- H 14 60. RY ( 1) C 2 1.24 1.91 0.043 19. BD ( 1) C 3- H 14 80. RY ( 1) C 4 0.89 1.84 0.036 20. BD ( 1) C 4- C 5 37. BD*( 1) C 3- C 4 2.12 1.32 0.047 20. BD ( 1) C 4- C 5 39. BD*( 1) C 3- H 14 2.03 1.22 0.044 20. BD ( 1) C 4- C 5 41. BD*( 1) C 4- H 13 1.18 1.21 0.034 20. BD ( 1) C 4- C 5 42. BD*( 1) C 5- C 6 2.68 1.30 0.053 20. BD ( 1) C 4- C 5 44. BD*( 1) C 5- N 10 0.80 1.17 0.027 20. BD ( 1) C 4- C 5 46. BD*( 1) C 6- H 9 2.15 1.21 0.046 20. BD ( 1) C 4- C 5 48. BD*( 1) N 10- H 11 1.71 1.20 0.040 20. BD ( 1) C 4- C 5 70. RY ( 1) C 3 1.17 1.97 0.043 20. BD ( 1) C 4- C 5 71. RY ( 2) C 3 1.11 1.47 0.036 20. BD ( 1) C 4- C 5 100. RY ( 1) C 6 0.90 1.95 0.037 20. BD ( 1) C 4- C 5 123. RY ( 2) N 10 0.73 1.85 0.033 21. BD ( 1) C 4- H 13 34. BD*( 1) C 2- C 3 3.56 1.21 0.058 21. BD ( 1) C 4- H 13 37. BD*( 1) C 3- C 4 0.80 1.21 0.028 21. BD ( 1) C 4- H 13 40. BD*( 1) C 4- C 5 0.57 1.19 0.023 21. BD ( 1) C 4- H 13 42. BD*( 1) C 5- C 6 3.97 1.19 0.061 21. BD ( 1) C 4- H 13 44. BD*( 1) C 5- N 10 0.86 1.06 0.027 21. BD ( 1) C 4- H 13 70. RY ( 1) C 3 1.01 1.86 0.039 21. BD ( 1) C 4- H 13 91. RY ( 2) C 5 1.05 1.81 0.039 22. BD ( 1) C 5- C 6 40. BD*( 1) C 4- C 5 2.68 1.30 0.053 22. BD ( 1) C 5- C 6 41. BD*( 1) C 4- H 13 2.14 1.21 0.045 22. BD ( 1) C 5- C 6 44. BD*( 1) C 5- N 10 0.81 1.17 0.027 22. BD ( 1) C 5- C 6 45. BD*( 1) C 6- C 7 2.12 1.32 0.047 22. BD ( 1) C 5- C 6 46. BD*( 1) C 6- H 9 1.20 1.21 0.034 22. BD ( 1) C 5- C 6 47. BD*( 1) C 7- H 8 2.02 1.22 0.044 22. BD ( 1) C 5- C 6 49. BD*( 1) N 10- H 12 1.69 1.20 0.040 22. BD ( 1) C 5- C 6 80. RY ( 1) C 4 0.90 1.95 0.037 22. BD ( 1) C 5- C 6 110. RY ( 1) C 7 1.20 1.97 0.043 22. BD ( 1) C 5- C 6 111. RY ( 2) C 7 1.08 1.47 0.036 22. BD ( 1) C 5- C 6 123. RY ( 2) N 10 0.73 1.85 0.033 23. BD ( 2) C 5- C 6 36. BD*( 2) C 2- C 7 32.97 0.36 0.098 23. BD ( 2) C 5- C 6 38. BD*( 2) C 3- C 4 25.14 0.36 0.085 23. BD ( 2) C 5- C 6 49. BD*( 1) N 10- H 12 0.76 0.82 0.022 23. BD ( 2) C 5- C 6 83. RY ( 4) C 4 1.06 1.99 0.041 23. BD ( 2) C 5- C 6 113. RY ( 4) C 7 2.36 1.09 0.045 23. BD ( 2) C 5- C 6 122. RY ( 1) N 10 1.91 1.19 0.042 24. BD ( 1) C 5- N 10 37. BD*( 1) C 3- C 4 1.34 1.43 0.039 24. BD ( 1) C 5- N 10 40. BD*( 1) C 4- C 5 1.09 1.40 0.035 24. BD ( 1) C 5- N 10 42. BD*( 1) C 5- C 6 1.10 1.40 0.035 24. BD ( 1) C 5- N 10 45. BD*( 1) C 6- C 7 1.34 1.43 0.039 24. BD ( 1) C 5- N 10 80. RY ( 1) C 4 0.64 2.06 0.032 24. BD ( 1) C 5- N 10 100. RY ( 1) C 6 0.64 2.06 0.032 25. BD ( 1) C 6- C 7 30. BD*( 1) C 1- C 2 3.05 1.15 0.053 25. BD ( 1) C 6- C 7 35. BD*( 1) C 2- C 7 2.40 1.31 0.050 25. BD ( 1) C 6- C 7 42. BD*( 1) C 5- C 6 2.31 1.29 0.049 25. BD ( 1) C 6- C 7 44. BD*( 1) C 5- N 10 3.62 1.16 0.058 25. BD ( 1) C 6- C 7 46. BD*( 1) C 6- H 9 1.47 1.20 0.038 25. BD ( 1) C 6- C 7 47. BD*( 1) C 7- H 8 1.21 1.21 0.034 25. BD ( 1) C 6- C 7 60. RY ( 1) C 2 1.28 2.02 0.045 25. BD ( 1) C 6- C 7 61. RY ( 2) C 2 1.24 1.68 0.041 25. BD ( 1) C 6- C 7 90. RY ( 1) C 5 1.35 1.74 0.043 25. BD ( 1) C 6- C 7 91. RY ( 2) C 5 0.81 1.91 0.035 26. BD ( 1) C 6- H 9 35. BD*( 1) C 2- C 7 3.55 1.21 0.058 26. BD ( 1) C 6- H 9 40. BD*( 1) C 4- C 5 3.99 1.19 0.061 26. BD ( 1) C 6- H 9 42. BD*( 1) C 5- C 6 0.58 1.19 0.024 26. BD ( 1) C 6- H 9 44. BD*( 1) C 5- N 10 0.87 1.06 0.027 26. BD ( 1) C 6- H 9 45. BD*( 1) C 6- C 7 0.80 1.21 0.028 26. BD ( 1) C 6- H 9 91. RY ( 2) C 5 1.05 1.81 0.039 26. BD ( 1) C 6- H 9 110. RY ( 1) C 7 1.02 1.86 0.039 27. BD ( 1) C 7- H 8 34. BD*( 1) C 2- C 3 3.85 1.20 0.061 27. BD ( 1) C 7- H 8 35. BD*( 1) C 2- C 7 0.71 1.20 0.026 27. BD ( 1) C 7- H 8 42. BD*( 1) C 5- C 6 3.75 1.19 0.060 27. BD ( 1) C 7- H 8 45. BD*( 1) C 6- C 7 0.64 1.21 0.025 27. BD ( 1) C 7- H 8 60. RY ( 1) C 2 1.25 1.91 0.044 27. BD ( 1) C 7- H 8 100. RY ( 1) C 6 0.89 1.84 0.036 28. BD ( 1) N 10- H 11 40. BD*( 1) C 4- C 5 4.12 1.31 0.066 28. BD ( 1) N 10- H 11 43. BD*( 2) C 5- C 6 0.88 0.74 0.023 28. BD ( 1) N 10- H 11 90. RY ( 1) C 5 0.91 1.76 0.036 29. BD ( 1) N 10- H 12 42. BD*( 1) C 5- C 6 4.10 1.31 0.065 29. BD ( 1) N 10- H 12 43. BD*( 2) C 5- C 6 1.05 0.74 0.025 29. BD ( 1) N 10- H 12 90. RY ( 1) C 5 0.90 1.76 0.036 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C7H9N) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.53316 2. CR ( 1) C 2 2.00000 -10.53916 3. CR ( 1) C 3 2.00000 -10.53876 4. CR ( 1) C 4 2.00000 -10.53635 5. CR ( 1) C 5 2.00000 -10.58000 6. CR ( 1) C 6 2.00000 -10.53602 7. CR ( 1) C 7 2.00000 -10.53874 8. CR ( 1) N 10 2.00000 -14.75732 9. LP ( 1) N 10 1.87145 -0.33594 43(v),92(v) 10. BD ( 1) C 1- C 2 1.98386 -0.59311 37(v),45(v),35(g),34(g) 70(v),110(v),32(g),31(g) 33(g) 11. BD ( 1) C 1- H 15 1.98827 -0.52878 35(v),36(v) 12. BD ( 1) C 1- H 16 1.98170 -0.52625 36(v),62(v),35(v) 13. BD ( 1) C 1- H 17 1.98985 -0.52940 34(v),36(v),61(v) 14. BD ( 1) C 2- C 3 1.97586 -0.64129 35(g),47(v),37(g),41(v) 30(g),81(v),39(g),50(v) 80(v),110(v),33(v) 15. BD ( 1) C 2- C 7 1.97605 -0.64184 34(g),39(v),45(g),46(v) 30(g),101(v),47(g),100(v) 50(v),70(v),31(v) 16. BD ( 2) C 2- C 7 1.66503 -0.26807 38(v),43(v),32(v),102(v) 31(v),73(v),72(v),51(v) 17. BD ( 1) C 3- C 4 1.97772 -0.64720 44(v),30(v),34(g),40(g) 41(g),90(v),61(v),60(v) 39(g),91(v) 18. BD ( 2) C 3- C 4 1.71185 -0.27757 43(v),36(v),94(v),62(v) 19. BD ( 1) C 3- H 14 1.98232 -0.54015 35(v),40(v),60(v),80(v) 34(g),37(g) 20. BD ( 1) C 4- C 5 1.97498 -0.65502 42(g),46(v),37(g),39(v) 48(v),41(g),70(v),71(v) 100(v),44(g),123(v) 21. BD ( 1) C 4- H 13 1.98169 -0.54497 42(v),34(v),91(v),70(v) 44(v),37(g),40(g) 22. BD ( 1) C 5- C 6 1.97501 -0.65534 40(g),41(v),45(g),47(v) 49(v),110(v),46(g),111(v) 80(v),44(g),123(v) 23. BD ( 2) C 5- C 6 1.64139 -0.27472 36(v),38(v),113(v),122(v) 83(v),49(v) 24. BD ( 1) C 5- N 10 1.99194 -0.75961 45(v),37(v),42(g),40(g) 80(v),100(v) 25. BD ( 1) C 6- C 7 1.97766 -0.64655 44(v),30(v),35(g),42(g) 46(g),90(v),60(v),61(v) 47(g),91(v) 26. BD ( 1) C 6- H 9 1.98164 -0.54475 40(v),35(v),91(v),110(v) 44(v),45(g),42(g) 27. BD ( 1) C 7- H 8 1.98233 -0.54002 34(v),42(v),60(v),100(v) 35(g),45(g) 28. BD ( 1) N 10- H 11 1.98851 -0.66697 40(v),90(v),43(v) 29. BD ( 1) N 10- H 12 1.98847 -0.66696 42(v),43(v),90(v) ------ non-Lewis ---------------------------------- 30. BD*( 1) C 1- C 2 0.01491 0.49976 31. BD*( 1) C 1- H 15 0.00584 0.53316 32. BD*( 1) C 1- H 16 0.01010 0.53058 33. BD*( 1) C 1- H 17 0.00487 0.53434 34. BD*( 1) C 2- C 3 0.02214 0.66173 35. BD*( 1) C 2- C 7 0.02189 0.66404 36. BD*( 2) C 2- C 7 0.36504 0.08924 37. BD*( 1) C 3- C 4 0.01221 0.66831 38. BD*( 2) C 3- C 4 0.34792 0.08288 39. BD*( 1) C 3- H 14 0.01244 0.56041 40. BD*( 1) C 4- C 5 0.02254 0.64384 41. BD*( 1) C 4- H 13 0.01215 0.55414 42. BD*( 1) C 5- C 6 0.02250 0.64524 43. BD*( 2) C 5- C 6 0.39729 0.07762 44. BD*( 1) C 5- N 10 0.01732 0.51314 45. BD*( 1) C 6- C 7 0.01229 0.66705 46. BD*( 1) C 6- H 9 0.01213 0.55427 47. BD*( 1) C 7- H 8 0.01252 0.56068 48. BD*( 1) N 10- H 11 0.00692 0.54894 49. BD*( 1) N 10- H 12 0.00694 0.54888 50. RY ( 1) C 1 0.00267 0.80626 51. RY ( 2) C 1 0.00064 1.54711 52. RY ( 3) C 1 0.00023 0.77738 53. RY ( 4) C 1 0.00003 1.61738 54. RY ( 5) C 1 0.00001 1.73361 55. RY ( 6) C 1 0.00001 2.27814 56. RY ( 7) C 1 0.00001 2.41101 57. RY ( 8) C 1 0.00000 2.02203 58. RY ( 9) C 1 0.00000 2.92077 59. RY (10) C 1 0.00000 2.10769 60. RY ( 1) C 2 0.00432 1.37044 61. RY ( 2) C 2 0.00314 1.03133 62. RY ( 3) C 2 0.00202 0.83908 63. RY ( 4) C 2 0.00059 1.99859 64. RY ( 5) C 2 0.00023 2.39964 65. RY ( 6) C 2 0.00017 1.77838 66. RY ( 7) C 2 0.00014 1.60014 67. RY ( 8) C 2 0.00006 3.88087 68. RY ( 9) C 2 0.00001 2.35694 69. RY (10) C 2 0.00000 2.39615 70. RY ( 1) C 3 0.00469 1.31756 71. RY ( 2) C 3 0.00237 0.81554 72. RY ( 3) C 3 0.00079 1.98751 73. RY ( 4) C 3 0.00041 0.77280 74. RY ( 5) C 3 0.00020 1.29387 75. RY ( 6) C 3 0.00007 2.21500 76. RY ( 7) C 3 0.00003 4.09142 77. RY ( 8) C 3 0.00001 2.30854 78. RY ( 9) C 3 0.00001 1.88660 79. RY (10) C 3 0.00000 2.38789 80. RY ( 1) C 4 0.00424 1.29582 81. RY ( 2) C 4 0.00251 0.80902 82. RY ( 3) C 4 0.00070 0.98292 83. RY ( 4) C 4 0.00054 1.71623 84. RY ( 5) C 4 0.00022 1.18876 85. RY ( 6) C 4 0.00007 2.38352 86. RY ( 7) C 4 0.00003 4.02293 87. RY ( 8) C 4 0.00002 1.97538 88. RY ( 9) C 4 0.00001 2.26779 89. RY (10) C 4 0.00000 2.41746 90. RY ( 1) C 5 0.00398 1.08963 91. RY ( 2) C 5 0.00387 1.26240 92. RY ( 3) C 5 0.00196 1.87195 93. RY ( 4) C 5 0.00093 1.13208 94. RY ( 5) C 5 0.00072 1.97820 95. RY ( 6) C 5 0.00027 2.39051 96. RY ( 7) C 5 0.00016 1.07371 97. RY ( 8) C 5 0.00008 2.50960 98. RY ( 9) C 5 0.00004 3.68354 99. RY (10) C 5 0.00000 2.38090 100. RY ( 1) C 6 0.00425 1.29617 101. RY ( 2) C 6 0.00250 0.80898 102. RY ( 3) C 6 0.00068 0.70746 103. RY ( 4) C 6 0.00057 1.99230 104. RY ( 5) C 6 0.00021 1.18702 105. RY ( 6) C 6 0.00007 2.38223 106. RY ( 7) C 6 0.00003 4.03499 107. RY ( 8) C 6 0.00002 1.96320 108. RY ( 9) C 6 0.00001 2.27020 109. RY (10) C 6 0.00000 2.41729 110. RY ( 1) C 7 0.00467 1.31710 111. RY ( 2) C 7 0.00234 0.81234 112. RY ( 3) C 7 0.00081 1.94183 113. RY ( 4) C 7 0.00042 0.81309 114. RY ( 5) C 7 0.00020 1.32085 115. RY ( 6) C 7 0.00007 2.19005 116. RY ( 7) C 7 0.00003 4.13298 117. RY ( 8) C 7 0.00001 2.07902 118. RY ( 9) C 7 0.00001 2.07074 119. RY (10) C 7 0.00000 2.39604 120. RY ( 1) H 8 0.00088 0.64287 121. RY ( 1) H 9 0.00090 0.63836 122. RY ( 1) N 10 0.00217 0.91107 123. RY ( 2) N 10 0.00177 1.19930 124. RY ( 3) N 10 0.00011 1.10733 125. RY ( 4) N 10 0.00001 2.23707 126. RY ( 5) N 10 0.00001 2.34267 127. RY ( 6) N 10 0.00001 1.83287 128. RY ( 7) N 10 0.00001 2.00888 129. RY ( 8) N 10 0.00000 1.77038 130. RY ( 9) N 10 0.00000 3.33577 131. RY (10) N 10 0.00000 2.14921 132. RY ( 1) H 11 0.00119 0.65723 133. RY ( 1) H 12 0.00119 0.65729 134. RY ( 1) H 13 0.00090 0.63818 135. RY ( 1) H 14 0.00089 0.64038 136. RY ( 1) H 15 0.00074 0.72146 137. RY ( 1) H 16 0.00088 0.71525 138. RY ( 1) H 17 0.00071 0.72388 ------------------------------- Total Lewis 56.58756 ( 97.5648%) Valence non-Lewis 1.33998 ( 2.3103%) Rydberg non-Lewis 0.07246 ( 0.1249%) ------------------------------- Total unit 1 58.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 10 1 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 D 2 7 D 3 4 S 3 14 S 4 5 S 4 13 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 10 11 S 10 12 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2765133 words of 99930401 available 50 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 50 bonding pattern(s); 7 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 1.41 kcal/mol for reference 3 Delocalization list threshold set to 1.41 kcal/mol for reference 4 Delocalization list threshold set to 1.57 kcal/mol for reference 5 Delocalization list threshold set to 62.41 kcal/mol for reference 6 Delocalization list threshold set to 1.58 kcal/mol for reference 7 Reference 1: rho*=1.41244, f(w)=0.97788 converged after 100 iterations Reference 2: rho*=1.42570, f(w)=0.97636 converged after 120 iterations Reference 3: rho*=1.97689, f(w)=0.98294 converged after 122 iterations Warning: reference structure has lower weight than 45 of the secondaries Reference 4: rho*=1.89847, f(w)=0.85983 converged after 131 iterations low weight, neglected in multi-reference treatment Reference 5: rho*=1.91963, f(w)=0.96842 converged after 117 iterations Warning: reference structure has lower weight than 4 of the secondaries Reference 6: rho*=1.98817, f(w)=0.68867 converged after 14 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 7: rho*=1.90982, f(w)=0.96850 converged after 116 iterations Warning: reference structure has lower weight than 4 of the secondaries Multi-ref( 6): D(W)=0.03760, F(W)=0.33573 converged after 227 iterations 5 reference structures have low weight (<35.0% of 19.0%); discarded Multi-ref( 2): D(W)=0.03794, F(W)=0.32969 converged after 208 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.50219 1.41244 0.07432 0.97788 0.98491 0.98491 2 0.49781 1.42570 0.07522 0.97636 0.98257 0.98257 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2. C 1 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 3. C 0 1 0 2 0 0 0 0 0 0 0 0 0 1 0 0 0 4. C 0 0 2 0 1 0 0 0 0 0 0 0 1 0 0 0 0 5. C 0 0 0 1 0 2 0 0 0 1 0 0 0 0 0 0 0 6. C 0 0 0 0 2 0 1 0 1 0 0 0 0 0 0 0 0 7. C 0 2 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 10. N 0 0 0 0 1 0 0 0 0 1 1 1 0 0 0 0 0 11. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 13. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 14. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 32.80 2* 32.35 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7 3 4.63 ( C 2- C 7), ( C 5- C 6), C 6- C 7, C 2 4 3.27 ( C 5- C 6), C 5- N 10, C 6, ( N 10) 5 3.25 C 2- C 3, ( C 2- C 7), ( C 3- C 4), ( C 5- C 6), C 5- N 10, C 6- C 7, C 4, ( N 10) 6 2.74 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6 7 2.64 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4 8 2.00 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 3 9 1.93 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 7 10 0.45 C 2- C 3, ( C 2- C 7), ( C 3- C 4), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- N 10), C 6- C 7, N 10 11 0.41 C 1- C 2, ( C 1- H 16), ( C 2- C 7), C 7 12 0.41 C 1- C 2, ( C 1- H 16), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 3 13 0.37 ( C 3- C 4), C 4- C 5, ( C 5- N 10), N 10 14 0.30 C 1- C 2, ( C 1- H 16), ( C 2- C 7), H 16 15 0.30 C 1- C 2, ( C 1- H 16), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, H 16 16 0.27 C 4- C 5, ( C 4- H 13), ( C 5- C 6), C 6 17 0.26 ( C 5- C 6), C 6- C 7, ( C 7- H 8), C 5 18 0.25 ( C 4- C 5), C 5- N 10, ( N 10- H 11), C 4 19 0.25 C 2- C 3, ( C 2- C 7), ( C 3- H 14), C 7 20 0.25 ( C 2- C 7), C 6- C 7, ( C 6- H 9), C 2 21 0.25 C 1- C 2, ( C 1- H 15), ( C 2- C 7), C 7 22 0.24 ( C 5- C 6), C 5- N 10, ( N 10- H 12), C 6 23 0.24 C 2- C 3, ( C 2- C 7), ( C 3- C 4), ( C 5- C 6), C 5- N 10, C 6- C 7, ( N 10- H 11), C 4 24 0.23 C 2- C 3, ( C 2- C 7), ( C 3- C 4), ( C 5- C 6), C 5- N 10, C 6- C 7, ( N 10- H 11), H 11 25 0.23 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 5- N 10, C 6- C 7, ( N 10- H 12), H 12 26 0.23 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 5- N 10, C 6- C 7, ( N 10- H 12), C 6 27 0.22 ( C 2- C 7), ( C 5- C 6), C 6- C 7, C 5 28 0.22 ( C 5- C 6), C 5- N 10, ( N 10- H 12), H 12 29 0.22 ( C 4- C 5), C 5- N 10, ( N 10- H 11), H 11 30 0.22 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 6- C 7, ( C 6- H 9), C 4 31 0.21 C 2- C 3, ( C 2- C 7), ( C 3- H 14), ( C 5- C 6), C 6- C 7, C 5 32 0.20 ( C 2- C 7), C 4- C 5, ( C 4- H 13), ( C 5- C 6), C 6- C 7, C 2 33 0.20 C 1- C 2, ( C 1- H 17), ( C 2- C 3), C 3 34 0.20 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 1 35 0.19 C 1- C 2, ( C 1- H 15), ( C 2- C 7), H 15 36 0.19 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- H 13), ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6 37 0.19 C 1- C 2, ( C 1- H 17), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 3 38 0.19 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- H 8), C 3 39 0.19 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- H 8), C 5 40 0.18 C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- H 9), C 2 41 0.18 C 2- C 3, C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), ( C 3- H 14), C 4- C 5, ( C 5- C 6), C 6- C 7, C 7 42 0.17 ( C 4- C 5), C 5- C 6, ( C 6- H 9), C 4 43 0.16 ( C 1- C 2), C 2- C 7, ( C 6- C 7), C 1 44 0.15 C 3- C 4, ( C 3- H 14), ( C 4- C 5), C 5 45 0.15 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 46 0.15 ( C 1- C 2), C 2- C 7, ( C 6- C 7), C 6 47 0.15 ( C 1- C 2), C 2- C 3, C 2- C 3, ( C 2- C 7), ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 4 48 0.14 ( C 2- C 7), C 4- C 5, ( C 4- H 13), ( C 5- C 6), C 6- C 7, H 13 49 0.14 ( C 2- C 3), C 3- C 4, ( C 4- H 13), C 2 50 0.13 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6 51 0.13 ( C 2- C 3), C 2- C 7, ( C 7- H 8), C 3 52 0.13 C 1- C 2, ( C 1- H 15), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 3 53 0.13 ( C 2- C 3), C 3- C 4, ( C 4- H 13), H 13 54 0.12 ( C 2- C 7), ( C 3- C 4), ( C 3- H 14), C 4- C 5, ( C 5- C 6), C 6- C 7, C 3, H 14 55 0.12 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 7- H 8), C 7, H 8 56 0.12 C 2- C 3, C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), ( C 3- H 14), C 4- C 5, ( C 5- C 6), C 6- C 7, H 14 57 0.12 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 6- H 9), C 6, H 9 58 0.12 ( C 1- C 2), C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 1, C 2 59 0.12 ( C 2- C 3), ( C 3- H 14), C 3, H 14 60 0.12 C 1- C 2, ( C 1- H 15), C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 7 61 0.11 ( C 1- C 2), ( C 2- C 3), C 1, C 2 62 0.11 ( C 6- C 7), ( C 6- H 9), C 6, H 9 63 0.11 C 3- C 4, ( C 3- H 14), ( C 4- C 5), H 14 64 0.11 ( C 5- C 6), C 6- C 7, ( C 7- H 8), H 8 65 0.11 ( C 2- C 3), ( C 2- C 7), C 2, C 3 66 0.11 ( C 1- C 2), ( C 2- C 7), C 1, C 2 67 0.11 C 5- C 6, ( C 5- N 10), ( C 6- C 7), N 10 68 0.10 C 2- C 3, ( C 2- C 7), ( C 3- C 4), ( C 4- H 13), ( C 5- C 6), C 6- C 7, C 4, H 13 69-128 3.01 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0085 1.0094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9700 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0094 0.0620 1.4490 0.0000 0.0000 0.0000 1.4581 0.0000 0.0000 c 0.9700 --- 1.3924 0.0000 0.0000 0.0000 1.3991 0.0000 0.0000 i 0.0394 --- 0.0566 0.0000 0.0000 0.0000 0.0589 0.0000 0.0000 3. C t 0.0000 1.4490 0.0415 1.4761 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.3924 --- 1.4169 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0566 --- 0.0592 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.4761 0.0770 1.4313 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.4169 --- 1.3449 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0592 --- 0.0863 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4313 0.0118 1.4283 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.3449 --- 1.3503 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0863 --- 0.0780 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.4283 0.0799 1.4687 0.0000 0.9847 c 0.0000 0.0000 0.0000 0.0000 1.3503 --- 1.4099 0.0000 0.7504 i 0.0000 0.0000 0.0000 0.0000 0.0780 --- 0.0587 0.0000 0.2343 7. C t 0.0000 1.4581 0.0000 0.0000 0.0000 1.4687 0.0413 0.9849 0.0000 c 0.0000 1.3991 0.0000 0.0000 0.0000 1.4099 --- 0.7481 0.0000 i 0.0000 0.0589 0.0000 0.0000 0.0000 0.0587 --- 0.2369 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9849 0.0073 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7481 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2369 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9847 0.0000 0.0000 0.0071 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7504 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2343 0.0000 0.0000 --- 10. N t 0.0000 0.0000 0.0000 0.0000 1.0712 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.8032 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2680 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.9848 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7505 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2344 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.9848 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7480 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2369 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.9932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7518 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2414 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7428 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2430 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.9961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7553 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9932 0.9858 0.9961 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7518 0.7428 0.7553 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2414 0.2430 0.2408 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.9848 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7480 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2369 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.9848 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7505 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2344 0.0000 0.0000 0.0000 0.0000 5. C t 1.0712 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.8032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2680 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. N t 0.9443 0.9907 0.9908 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.5907 0.5908 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.4000 0.4000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.9907 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.5907 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.4000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.9908 0.0000 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.5908 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.4000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0071 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0073 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0019 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0060 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9845 3.2199 0.7646 2. C 3.9165 3.7615 0.1550 3. C 3.9100 3.5573 0.3527 4. C 3.8922 3.5123 0.3799 5. C 3.9308 3.4984 0.4324 6. C 3.8816 3.5106 0.3710 7. C 3.9117 3.5571 0.3546 8. H 0.9849 0.7481 0.2369 9. H 0.9847 0.7504 0.2343 10. N 3.0527 1.9847 1.0680 11. H 0.9907 0.5907 0.4000 12. H 0.9908 0.5908 0.4000 13. H 0.9848 0.7505 0.2344 14. H 0.9848 0.7480 0.2369 15. H 0.9932 0.7518 0.2414 16. H 0.9858 0.7428 0.2430 17. H 0.9961 0.7553 0.2408 $NRTSTR STR ! Wgt = 32.80% LONE 10 1 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 D 2 7 D 3 4 S 3 14 S 4 5 S 4 13 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 10 11 S 10 12 END END STR ! Wgt = 32.35% LONE 10 1 END BOND S 1 2 S 1 15 S 1 16 S 1 17 D 2 3 S 2 7 S 3 4 S 3 14 D 4 5 S 4 13 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 S 10 11 S 10 12 END END $END Maximum scratch memory used by NBO was 3062288 words (23.36 MB) Maximum scratch memory used by G09NBO was 106968 words (0.82 MB) Read Unf file /scratch/webmo-13362/200922/Gau-22038.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title p-Toluidine NAtoms= 17 NBasis= 138 NBsUse= 138 ICharg= 0 Multip= 1 NE= 58 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 17 LenBuf= 4000 N= 17 0 0 0 0 Recovered energy= -326.764500898 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-4\SP\RM062X\6-31G(d)\C7H9N1\ZDANOVSKAIA\22-Jan-2018 \0\\#N M062X/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity \\p-Toluidine\\0,1\C\C,1,1.507938784\C,2,1.396468376,1,121.1735304\C,3 ,1.38878646,2,121.6280132,1,-178.5610531,0\C,4,1.399591077,3,120.49966 32,2,-0.07930341,0\C,5,1.398658444,4,118.3188258,3,-0.16172498,0\C,6,1 .389727394,5,120.4920979,4,0.15740299,0\H,7,1.087689674,6,119.0639985, 5,-179.887279,0\H,6,1.087341391,5,119.4295895,4,-179.2200226,0\N,5,1.3 99840568,4,120.7680763,3,-177.0105209,0\H,10,1.012229523,5,113.9334484 ,4,-155.9569005,0\H,10,1.012229344,5,113.9380588,4,-27.49024416,0\H,4, 1.087362631,3,120.0942162,2,-179.4463284,0\H,3,1.087809949,2,119.29537 62,7,-179.6482078,0\H,1,1.094221384,2,111.2921159,3,-36.1998478,0\H,1, 1.096206175,2,111.4550591,3,83.5943391,0\H,1,1.093715786,2,111.1971946 ,3,-156.5391241,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-326.7645009\ RMSD=9.155e-09\Dipole=0.0113687,-0.5035747,0.3222395\Quadrupole=1.5860 722,-5.1164587,3.5303865,0.0587917,0.0151328,-3.4070801\PG=C01 [X(C7H9 N1)]\\@ IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 4 minutes 5.1 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 13:26:07 2018.